N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide

C19H15ClN4O4 — CID 109317459

IUPACN-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15ClN4O4/c1-26-15-4-2-11(20)8-14(15)24-19-21-7-6-13(23-19)18(25)22-12-3-5-16-17(9-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyFFWGUGWHLXDSNS-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109317459) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
PubChem CID109317459
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H15ClN4O4/c1-26-15-4-2-11(20)8-14(15)24-19-21-7-6-13(23-19)18(25)22-12-3-5-16-17(9-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyFFWGUGWHLXDSNS-UHFFFAOYSA-N
XLogP3.86
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-2-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109318035
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109316960
2-N-(1,3-benzodioxol-5-yl)-6-N-(2-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100925
N-(1,3-benzodioxol-5-yl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955463
6-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-methoxyphenyl)pyridazine-3-carboxamide
CID 109129115
2-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295047
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
N-(5-chloro-2-methoxyphenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317470
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide (CID 109317459) is N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide is COc1ccc(Cl)cc1Nc1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is FFWGUGWHLXDSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-26-15-4-2-11(20)8-14(15)24-19-21-7-6-13(23-19)18(25)22-12-3-5-16-17(9-12)28-10-27-16/h2-9H,10H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 398.81 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109317459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).