N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C22H23F3N6O4 — CID 171557007

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)16-18-8-12(9-19-16)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11)
InChIKeyCLBQTGPKTWDMCH-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.46
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557007) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557007
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)16-18-8-12(9-19-16)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11)
InChIKeyCLBQTGPKTWDMCH-UHFFFAOYSA-N
XLogP1.46
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidine-2-carboxamide
CID 163704485
N-[2-(4-fluorophenyl)ethyl]-5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)pyrimidine-2-carboxamide
CID 163850189
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]pyrimidine-2-carboxamide
CID 164026572
N-[2-(2-fluorophenyl)ethyl]-5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)pyrimidine-2-carboxamide
CID 164028671
N-[2-(3-fluorophenyl)ethyl]-5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)pyrimidine-2-carboxamide
CID 164155985
5-(3-morpholin-4-yl-7H-cyclopenta[b]pyridin-5-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2-carboxamide
CID 164156576
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
(3R,5S)-5-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259515
5-[[8-[4-(Trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]oxan-3-ol
CID 169259568
1-[6-[2-(2-Fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 170437488
4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one
CID 170445828
1-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one
CID 170610940

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171557007) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc(-c2ccccc2)cn1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CLBQTGPKTWDMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4.C5H4F3N3/c21-13-6-7-24-14(15(13)22)10-20-17(23)16-18-8-12(9-19-16)11-4-2-1-3-5-11;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,8-9,13-15,21-22H,6-7,10H2,(H,20,23);1-2H,(H2,9,11).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 492.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-5-phenylpyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).