N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide

C25H29ClFN3O2 — CID 118039020

IUPACN-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)c1ccc(C2C=C(c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)NC(=O)N2)cc1
InChIInChI=1S/C25H29ClFN3O2/c1-14(2)15-6-8-16(9-7-15)19-12-20(30-24(32)29-19)21-18(26)11-10-17(22(21)27)13-28-23(31)25(3,4)5/h6-12,14,19H,13H2,1-5H3,(H,28,31)(H2,29,30,32)
InChIKeyNDLZMKVJHLOCAU-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.66
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 118039020) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID118039020
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC NameN-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)c1ccc(C2C=C(c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)NC(=O)N2)cc1
InChIInChI=1S/C25H29ClFN3O2/c1-14(2)15-6-8-16(9-7-15)19-12-20(30-24(32)29-19)21-18(26)11-10-17(22(21)27)13-28-23(31)25(3,4)5/h6-12,14,19H,13H2,1-5H3,(H,28,31)(H2,29,30,32)
InChIKeyNDLZMKVJHLOCAU-UHFFFAOYSA-N
XLogP5.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038367
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
CID 88538964
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171
N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 123738967
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 79811205
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide
CID 71679878
2,2-dimethyl-N-(4-propan-2-ylphenyl)propanamide
CID 3356940
(5S,6R)-4-methylidene-2-oxo-6-(4-propan-2-ylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2430107
N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenyl]methyl]-4-propan-2-ylbenzamide
CID 20777449

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 118039020) is N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)c1ccc(C2C=C(c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)NC(=O)N2)cc1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is NDLZMKVJHLOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c1-14(2)15-6-8-16(9-7-15)19-12-20(30-24(32)29-19)21-18(26)11-10-17(22(21)27)13-28-23(31)25(3,4)5/h6-12,14,19H,13H2,1-5H3,(H,28,31)(H2,29,30,32).
What are the key properties of N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 457.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidin-6-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118039020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).