6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide

C16H19ClFN5O — CID 109366264

IUPAC6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCN(C)C)n1
InChIInChI=1S/C16H19ClFN5O/c1-10-20-14(16(24)19-6-7-23(2)3)9-15(21-10)22-11-4-5-13(18)12(17)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyPBXBBJZLJKXTRN-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.61
Rot. Bonds6

About 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide

6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109366264) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109366264
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCN(C)C)n1
InChIInChI=1S/C16H19ClFN5O/c1-10-20-14(16(24)19-6-7-23(2)3)9-15(21-10)22-11-4-5-13(18)12(17)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyPBXBBJZLJKXTRN-UHFFFAOYSA-N
XLogP2.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chloro-4-fluoroanilino)-2-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109373594
6-(4-acetylanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366285
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366328
6-(3-chloro-4-fluoroanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368165
N-[2-(dimethylamino)ethyl]-2-methyl-6-(4-phenoxyanilino)pyrimidine-4-carboxamide
CID 109366300
6-(3,4-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344392
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
N-[(4-chlorophenyl)methyl]-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370177
6-(3-chloro-2-methylanilino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366792
6-(2-bromo-4-methylanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366304

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide (CID 109366264) is 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc(F)c(Cl)c2)cc(C(=O)NCCN(C)C)n1.
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is PBXBBJZLJKXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-10-20-14(16(24)19-6-7-23(2)3)9-15(21-10)22-11-4-5-13(18)12(17)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide?
6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 351.81 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109366264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).