2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide

C20H17ClN4O3 — CID 109337292

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-11-7-13(21)3-5-15(11)24-19(26)16-8-12(2)22-20(25-16)23-14-4-6-17-18(9-14)28-10-27-17/h3-9H,10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyOYAGRFROKVWVON-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.47
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337292) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109337292
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2C)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H17ClN4O3/c1-11-7-13(21)3-5-15(11)24-19(26)16-8-12(2)22-20(25-16)23-14-4-6-17-18(9-14)28-10-27-17/h3-9H,10H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyOYAGRFROKVWVON-UHFFFAOYSA-N
XLogP4.47
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336071
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177657
2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335672
2-(1,3-benzodioxol-5-ylamino)-6-methyl-N-pentylpyrimidine-4-carboxamide
CID 109333500
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
2-(1,3-benzodioxol-5-ylamino)-N,N-diethyl-6-methylpyrimidine-4-carboxamide
CID 109332418
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336027
2-(1,3-benzodioxol-5-ylamino)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330787
N-(4-chloro-2-methylphenyl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110859165
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506218
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide (CID 109337292) is 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2C)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is OYAGRFROKVWVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-11-7-13(21)3-5-15(11)24-19(26)16-8-12(2)22-20(25-16)23-14-4-6-17-18(9-14)28-10-27-17/h3-9H,10H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).