2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C24H23ClF2N6O2 — CID 162533785

IUPAC2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C24H23ClF2N6O2/c25-11-21(34)33(19-3-1-16(2-4-19)20-7-10-28-15-31-20)22(17-12-29-14-30-13-17)23(35)32-18-5-8-24(26,27)9-6-18/h1-4,7,10,12-15,18,22H,5-6,8-9,11H2,(H,32,35)
InChIKeyVFXWYMKPJQWLSO-UHFFFAOYSA-N
MW500.94 g/mol
LogP3.94
Rot. Bonds7

About 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533785) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533785
Molecular FormulaC24H23ClF2N6O2
Molecular Weight500.94 g/mol
Exact Mass500.15
IUPAC Name2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C24H23ClF2N6O2/c25-11-21(34)33(19-3-1-16(2-4-19)20-7-10-28-15-31-20)22(17-12-29-14-30-13-17)23(35)32-18-5-8-24(26,27)9-6-18/h1-4,7,10,12-15,18,22H,5-6,8-9,11H2,(H,32,35)
InChIKeyVFXWYMKPJQWLSO-UHFFFAOYSA-N
XLogP3.94
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533782
(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
CID 162533796
2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 166816137
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide
CID 162533766
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylacetamide
CID 162533751
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
2-[N-(2-chloro-2-fluoroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(2,2-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
CID 166816099
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 92534555
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-2-pyrimidin-5-ylacetamide
CID 168791151
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533785) is 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccncn2)cc1.
What is the InChIKey of 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is VFXWYMKPJQWLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c25-11-21(34)33(19-3-1-16(2-4-19)20-7-10-28-15-31-20)22(17-12-29-14-30-13-17)23(35)32-18-5-8-24(26,27)9-6-18/h1-4,7,10,12-15,18,22H,5-6,8-9,11H2,(H,32,35).
What are the key properties of 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 500.94 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).