N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide

C25H27ClN6O3 — CID 162385524

IUPACN-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OC)ncc1C(=O)NC(C)(C)C(N)=O)c1ccccc1
InChIInChI=1S/C25H27ClN6O3/c1-25(2,23(28)34)32-22(33)19-14-30-24(35-3)31-21(19)29-13-18(15-7-5-4-6-8-15)20(27)16-9-11-17(26)12-10-16/h4-12,14,18,27H,13H2,1-3H3,(H2,28,34)(H,32,33)(H,29,30,31)/b27-20+
InChIKeyIXUKTMJJVGEUCV-NHFJDJAPSA-N
MW494.98 g/mol
LogP3.40
Rot. Bonds10

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide (PubChem CID 162385524) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide
PubChem CID162385524
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC NameN-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OC)ncc1C(=O)NC(C)(C)C(N)=O)c1ccccc1
InChIInChI=1S/C25H27ClN6O3/c1-25(2,23(28)34)32-22(33)19-14-30-24(35-3)31-21(19)29-13-18(15-7-5-4-6-8-15)20(27)16-9-11-17(26)12-10-16/h4-12,14,18,27H,13H2,1-3H3,(H2,28,34)(H,32,33)(H,29,30,31)/b27-20+
InChIKeyIXUKTMJJVGEUCV-NHFJDJAPSA-N
XLogP3.40
TPSA143.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 162385606
N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 162385557
N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 162385509
methyl 2-[[4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]-2-cyclohexylacetate
CID 162385527
1-(4-chlorophenyl)-2-phenylbutan-1-imine
CID 143568831
3-(4-chlorophenyl)-3-imino-2-phenylpropan-1-amine
CID 123849493
(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
CID 102421117
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
2-[(3-amino-2-phenylpropanoyl)amino]-2-methylpropanamide
CID 62877842
methyl 2-[[4-[[(Z,2R)-2-(4-chlorobenzenecarboximidoyl)-3-methylidenehex-4-enyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-cyclohexa-1,5-dien-1-ylacetate
CID 162385587
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
CID 23404721
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate
CID 114789998

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide (CID 162385524) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OC)ncc1C(=O)NC(C)(C)C(N)=O)c1ccccc1.
What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is IXUKTMJJVGEUCV-NHFJDJAPSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-25(2,23(28)34)32-22(33)19-14-30-24(35-3)31-21(19)29-13-18(15-7-5-4-6-8-15)20(27)16-9-11-17(26)12-10-16/h4-12,14,18,27H,13H2,1-3H3,(H2,28,34)(H,32,33)(H,29,30,31)/b27-20+.
What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide?
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 162385524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).