N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine

C51H51F15N10O2 — CID 158276416

IUPACN-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine
SMILESC.FC(F)(F)c1ccc(CNC2CC2)cc1.Fc1ncnc(F)c1F.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.OC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOC1
InChIInChI=1S/C20H22F4N4O2.C15H12F5N3.C11H12F3N.C4HF3N2.CH4/c21-16-17(25-10-19(29)7-8-30-11-19)26-12-27-18(16)28(15-5-6-15)9-13-1-3-14(4-2-13)20(22,23)24;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;12-11(13,14)9-3-1-8(2-4-9)7-15-10-5-6-10;5-2-3(6)8-1-9-4(2)7;/h1-4,12,15,29H,5-11H2,(H,25,26,27);1-4,8,11H,5-7H2;1-4,10,15H,5-7H2;1H;1H4
InChIKeyGJQVMKUGVBSVRF-UHFFFAOYSA-N
MW1121.01 g/mol
LogP11.80
Rot. Bonds14

About N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine

N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine (PubChem CID 158276416) has the molecular formula C51H51F15N10O2 and a molecular weight of 1121.01 g/mol. Its IUPAC name is N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine.

Molecular Properties

Compound NameN-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine
PubChem CID158276416
Molecular FormulaC51H51F15N10O2
Molecular Weight1121.01 g/mol
Exact Mass1120.40
IUPAC NameN-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine
SMILESC.FC(F)(F)c1ccc(CNC2CC2)cc1.Fc1ncnc(F)c1F.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.OC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOC1
InChIInChI=1S/C20H22F4N4O2.C15H12F5N3.C11H12F3N.C4HF3N2.CH4/c21-16-17(25-10-19(29)7-8-30-11-19)26-12-27-18(16)28(15-5-6-15)9-13-1-3-14(4-2-13)20(22,23)24;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;12-11(13,14)9-3-1-8(2-4-9)7-15-10-5-6-10;5-2-3(6)8-1-9-4(2)7;/h1-4,12,15,29H,5-11H2,(H,25,26,27);1-4,8,11H,5-7H2;1-4,10,15H,5-7H2;1H;1H4
InChIKeyGJQVMKUGVBSVRF-UHFFFAOYSA-N
XLogP11.80
TPSA137.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.01
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine with MolForge

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Related Compounds

3-[[[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132112903
3-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132113210
3-[[[6-[3-[4-(1,1-Difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132129344
3-[[[5-Fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132133354
3-[[[5-Fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132133387
3-[[[6-[Cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132166289
3-[[[6-[[Cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132166292
3-[[[6-[Cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 132175540
(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 156496949
4-[[[6-[Ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 156497011
1-Benzyl-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 156497147
(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 156497160

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine?
The IUPAC name of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine (CID 158276416) is N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine.
What is the SMILES notation for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine?
The canonical SMILES for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine is C.FC(F)(F)c1ccc(CNC2CC2)cc1.Fc1ncnc(F)c1F.Fc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F.OC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOC1.
What is the InChIKey of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine?
The InChIKey is GJQVMKUGVBSVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2.C15H12F5N3.C11H12F3N.C4HF3N2.CH4/c21-16-17(25-10-19(29)7-8-30-11-19)26-12-27-18(16)28(15-5-6-15)9-13-1-3-14(4-2-13)20(22,23)24;16-12-13(17)21-8-22-14(12)23(11-5-6-11)7-9-1-3-10(4-2-9)15(18,19)20;12-11(13,14)9-3-1-8(2-4-9)7-15-10-5-6-10;5-2-3(6)8-1-9-4(2)7;/h1-4,12,15,29H,5-11H2,(H,25,26,27);1-4,8,11H,5-7H2;1-4,10,15H,5-7H2;1H;1H4.
What are the key properties of N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine?
N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine has a molecular weight of 1121.01 g/mol, XLogP of 11.80, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5,6-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;3-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;methane;N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine;4,5,6-trifluoropyrimidine is sourced from PubChem (CID 158276416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).