N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide

C16H19ClN4O — CID 109353885

IUPACN-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1cc(C(=O)NC(C)(C)C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-10-11(17)6-5-7-12(10)20-14-8-13(18-9-19-14)15(22)21-16(2,3)4/h5-9H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeySJQBPQSKOPKKHQ-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.71
Rot. Bonds3

About N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide

N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide (PubChem CID 109353885) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
PubChem CID109353885
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC NameN-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1cc(C(=O)NC(C)(C)C)ncn1
InChIInChI=1S/C16H19ClN4O/c1-10-11(17)6-5-7-12(10)20-14-8-13(18-9-19-14)15(22)21-16(2,3)4/h5-9H,1-4H3,(H,21,22)(H,18,19,20)
InChIKeySJQBPQSKOPKKHQ-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109358316
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
6-(3-chloro-2-methylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350591
6-(3-chloro-2-methylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109346387
6-(4-bromo-2-methylanilino)-N-tert-butylpyrimidine-4-carboxamide
CID 109353932
4-N-tert-butyl-2-N-(3-chloro-2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109089161
4-N-(3-chloro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80762667
6-(butylamino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109339923
methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358350
N-[(2-chlorophenyl)methyl]-6-(2,3-dimethylanilino)pyrimidine-4-carboxamide
CID 109348624
N-(3-chloro-2-methylphenyl)-6-fluoropyrimidin-4-amine
CID 115416331
N-(2-chlorophenyl)-6-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109357083

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide (CID 109353885) is N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide is Cc1c(Cl)cccc1Nc1cc(C(=O)NC(C)(C)C)ncn1.
What is the InChIKey of N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
The InChIKey is SJQBPQSKOPKKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-10-11(17)6-5-7-12(10)20-14-8-13(18-9-19-14)15(22)21-16(2,3)4/h5-9H,1-4H3,(H,21,22)(H,18,19,20).
What are the key properties of N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide?
N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).