6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide

C21H20F2N4O2 — CID 112853397

IUPAC6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1cc(Nc2ccc(F)cc2F)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20F2N4O2/c1-29-11-5-10-24-21(28)18-13-19(25-17-9-8-15(22)12-16(17)23)27-20(26-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOECMTOAWQOJNCC-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.93
Rot. Bonds8

About 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide

6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide (PubChem CID 112853397) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
PubChem CID112853397
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
SMILESCOCCCNC(=O)c1cc(Nc2ccc(F)cc2F)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20F2N4O2/c1-29-11-5-10-24-21(28)18-13-19(25-17-9-8-15(22)12-16(17)23)27-20(26-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyOECMTOAWQOJNCC-UHFFFAOYSA-N
XLogP3.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-(2-fluoroanilino)-2-phenylpyrimidine-4-carboxamide
CID 112852323
6-(2,3-dimethylanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide
CID 112853384
2-(2,4-difluoroanilino)-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324175
6-(2-cyanoanilino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853277
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304
6-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853219
N-[(4-fluorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853112
N-(2-methoxyethyl)-6-(3-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853236
N-(2-methoxyethyl)-6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidine-4-carboxamide
CID 112853283
6-(benzylamino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853200
6-anilino-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4-carboxamide
CID 112853763
N-(3-methoxypropyl)-2-methyl-6-(2-phenoxyanilino)pyrimidine-4-carboxamide
CID 109365314

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide (CID 112853397) is 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide is COCCCNC(=O)c1cc(Nc2ccc(F)cc2F)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide?
The InChIKey is OECMTOAWQOJNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-11-5-10-24-21(28)18-13-19(25-17-9-8-15(22)12-16(17)23)27-20(26-18)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide?
6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-N-(3-methoxypropyl)-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).