6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide

C21H20ClFN4O — CID 109373594

IUPAC6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-14-25-19(21(28)24-11-5-8-15-6-3-2-4-7-15)13-20(26-14)27-16-9-10-18(23)17(22)12-16/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDKNMDYAXVWPVKQ-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.68
Rot. Bonds7

About 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide

6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 109373594) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID109373594
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCCc2ccccc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-14-25-19(21(28)24-11-5-8-15-6-3-2-4-7-15)13-20(26-14)27-16-9-10-18(23)17(22)12-16/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDKNMDYAXVWPVKQ-UHFFFAOYSA-N
XLogP4.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366264
6-(4-fluoroanilino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109371585
6-(3-acetylanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373601
2-methyl-6-(2-methylanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373582
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
6-(3-chloro-4-fluoroanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368165
N-[2-(4-chlorophenyl)ethyl]-6-(2-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109372800
N-[2-(2-fluorophenyl)ethyl]-2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109371828
6-(3-chloro-4-methylanilino)-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365263
6-(3,4-dichloroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849857
2-(3-chloro-4-methylanilino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109332541
5-(3-chloro-4-fluoroanilino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109191800

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 109373594) is 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide is Cc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCCc2ccccc2)n1.
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is DKNMDYAXVWPVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-14-25-19(21(28)24-11-5-8-15-6-3-2-4-7-15)13-20(26-14)27-16-9-10-18(23)17(22)12-16/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109373594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).