N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C25H22F2N6O2 — CID 67477985

IUPACN-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(c1ncnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CC1
InChIInChI=1S/C25H22F2N6O2/c1-32(17-4-5-17)23-18-8-15(3-7-22(18)30-13-31-23)10-29-24(34)19-11-28-14-33(25(19)35)12-16-2-6-20(26)21(27)9-16/h2-3,6-9,11,13-14,17H,4-5,10,12H2,1H3,(H,29,34)
InChIKeyOQFKTDLLXRHJNH-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.04
Rot. Bonds7

About N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67477985) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67477985
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC NameN-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCN(c1ncnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CC1
InChIInChI=1S/C25H22F2N6O2/c1-32(17-4-5-17)23-18-8-15(3-7-22(18)30-13-31-23)10-29-24(34)19-11-28-14-33(25(19)35)12-16-2-6-20(26)21(27)9-16/h2-3,6-9,11,13-14,17H,4-5,10,12H2,1H3,(H,29,34)
InChIKeyOQFKTDLLXRHJNH-UHFFFAOYSA-N
XLogP3.04
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[[4-(dimethylamino)quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477894
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477819
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[[4-(1H-pyrazol-4-yl)quinazolin-6-yl]methyl]pyrimidine-5-carboxamide
CID 67477873
6-[[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]methyl]-N-methylquinoline-3-carboxamide
CID 67477766
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477954
1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-methylpiperidin-3-yl)amino]quinoxalin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477945
1-[(3,4-difluorophenyl)methyl]-N-[[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477966
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
CID 67476350
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476171
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(1-methylpyrrolidin-3-yl)oxyquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476245
6-chloro-2-[(3,4-difluorophenyl)methyl]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
CID 67477865
N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67186830

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 67477985) is N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is CN(c1ncnc2ccc(CNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12)C1CC1.
What is the InChIKey of N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is OQFKTDLLXRHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-32(17-4-5-17)23-18-8-15(3-7-22(18)30-13-31-23)10-29-24(34)19-11-28-14-33(25(19)35)12-16-2-6-20(26)21(27)9-16/h2-3,6-9,11,13-14,17H,4-5,10,12H2,1H3,(H,29,34).
What are the key properties of N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclopropyl(methyl)amino]quinazolin-6-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67477985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).