2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

C21H21ClN4O2 — CID 109308656

IUPAC2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-7-8-16(13-17(14)22)25-21-24-12-10-18(26-21)20(27)23-11-9-15-5-3-4-6-19(15)28-2/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyNEXAHNUEEALDFO-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.16
Rot. Bonds7

About 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109308656) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109308656
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-14-7-8-16(13-17(14)22)25-21-24-12-10-18(26-21)20(27)23-11-9-15-5-3-4-6-19(15)28-2/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyNEXAHNUEEALDFO-UHFFFAOYSA-N
XLogP4.16
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methylanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304118
2-(3-chloro-4-methoxyanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304121
2-(2-fluoroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109308648
N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317289
N-(3-chloro-4-methylphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317290
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(3-chloro-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307099
2-(3-chloro-4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313532
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307965
N-(4-chlorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308588
4-(4-methoxyanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109214302
2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306303

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (CID 109308656) is 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is COc1ccccc1CCNC(=O)c1ccnc(Nc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is NEXAHNUEEALDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14-7-8-16(13-17(14)22)25-21-24-12-10-18(26-21)20(27)23-11-9-15-5-3-4-6-19(15)28-2/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109308656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).