N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide

C20H19ClN4O2 — CID 109347955

IUPACN-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)N(C)Cc3ccccc3)ncn2)cc1Cl
InChIInChI=1S/C20H19ClN4O2/c1-25(12-14-6-4-3-5-7-14)20(26)17-11-19(23-13-22-17)24-15-8-9-18(27-2)16(21)10-15/h3-11,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyNRKNUWFCUDUNEZ-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.15
Rot. Bonds6

About N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide

N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide (PubChem CID 109347955) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide
PubChem CID109347955
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC NameN-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)N(C)Cc3ccccc3)ncn2)cc1Cl
InChIInChI=1S/C20H19ClN4O2/c1-25(12-14-6-4-3-5-7-14)20(26)17-11-19(23-13-22-17)24-15-8-9-18(27-2)16(21)10-15/h3-11,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyNRKNUWFCUDUNEZ-UHFFFAOYSA-N
XLogP4.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-(2-methoxy-5-methylanilino)-N-methylpyrimidine-4-carboxamide
CID 109347963
N-benzyl-N-methyl-6-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109347942
N-benzyl-6-(4-fluoroanilino)-N-methylpyrimidine-4-carboxamide
CID 109347946
6-(3-chloro-4-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355828
N-benzyl-6-(2,3-dichloroanilino)-N-methylpyrimidine-4-carboxamide
CID 109347996
N-benzyl-5-(3-chloro-4-methoxyanilino)-N-ethylpyrazine-2-carboxamide
CID 109282790
N-butyl-6-(3-chloro-4-methoxyanilino)pyrimidine-4-carboxamide
CID 109340122
N-benzyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109346723
6-(3-chloro-4-methoxyanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356291
N-butyl-6-(3,4-dimethoxyanilino)-N-methylpyrimidine-4-carboxamide
CID 109354790
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
N-benzyl-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109348006

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide (CID 109347955) is N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide is COc1ccc(Nc2cc(C(=O)N(C)Cc3ccccc3)ncn2)cc1Cl.
What is the InChIKey of N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide?
The InChIKey is NRKNUWFCUDUNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-25(12-14-6-4-3-5-7-14)20(26)17-11-19(23-13-22-17)24-15-8-9-18(27-2)16(21)10-15/h3-11,13H,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide?
N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(3-chloro-4-methoxyanilino)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109347955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).