3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate

C20H25F3N6O4 — CID 134284605

IUPAC3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
SMILESCNC(=O)OCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H25F3N6O4/c1-12(2)15-11-16(25-9-4-10-32-19(31)24-3)28-17(27-15)29-18(30)26-13-5-7-14(8-6-13)33-20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30)
InChIKeyYGGPXYQLRXHOJY-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.30
Rot. Bonds9

About 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate

3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate (PubChem CID 134284605) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate.

Molecular Properties

Compound Name3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
PubChem CID134284605
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate
SMILESCNC(=O)OCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H25F3N6O4/c1-12(2)15-11-16(25-9-4-10-32-19(31)24-3)28-17(27-15)29-18(30)26-13-5-7-14(8-6-13)33-20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30)
InChIKeyYGGPXYQLRXHOJY-UHFFFAOYSA-N
XLogP4.30
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
CID 160817650
1-(4-amino-6-methylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea;methane
CID 157489209
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179

Frequently Asked Questions

What is the IUPAC name of 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate?
The IUPAC name of 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate (CID 134284605) is 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate.
What is the SMILES notation for 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate?
The canonical SMILES for 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate is CNC(=O)OCCCNc1cc(C(C)C)nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate?
The InChIKey is YGGPXYQLRXHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c1-12(2)15-11-16(25-9-4-10-32-19(31)24-3)28-17(27-15)29-18(30)26-13-5-7-14(8-6-13)33-20(21,22)23/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30).
What are the key properties of 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate?
3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate has a molecular weight of 470.45 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl N-methylcarbamate is sourced from PubChem (CID 134284605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).