2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide

C20H17ClN4O3 — CID 109269272

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)c(Cl)c1
InChIInChI=1S/C20H17ClN4O3/c1-11-5-12(2)18(15(21)6-11)25-19(26)13-8-22-20(23-9-13)24-14-3-4-16-17(7-14)28-10-27-16/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBTFHLIQWOGULTA-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.47
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109269272) 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-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
PubChem CID109269272
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)c(Cl)c1
InChIInChI=1S/C20H17ClN4O3/c1-11-5-12(2)18(15(21)6-11)25-19(26)13-8-22-20(23-9-13)24-14-3-4-16-17(7-14)28-10-27-16/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyBTFHLIQWOGULTA-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

N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265605
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(1,3-benzodioxol-5-yl)-5-(2,4,6-trimethylanilino)pyridine-2-carboxamide
CID 109198757
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270459
N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-chloro-4,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143240
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268185
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide (CID 109269272) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide is Cc1cc(C)c(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is BTFHLIQWOGULTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-11-5-12(2)18(15(21)6-11)25-19(26)13-8-22-20(23-9-13)24-14-3-4-16-17(7-14)28-10-27-16/h3-9H,10H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-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-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109269272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).