2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide

C19H15ClN4O3 — CID 109316960

IUPAC2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H15ClN4O3/c20-12-1-3-13(4-2-12)23-19-21-8-7-15(24-19)18(25)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-8,11H,9-10H2,(H,22,25)(H,21,23,24)
InChIKeyQQNVIFCXMWPLKB-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide

2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide (PubChem CID 109316960) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
PubChem CID109316960
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H15ClN4O3/c20-12-1-3-13(4-2-12)23-19-21-8-7-15(24-19)18(25)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-8,11H,9-10H2,(H,22,25)(H,21,23,24)
InChIKeyQQNVIFCXMWPLKB-UHFFFAOYSA-N
XLogP3.90
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794
N-(2,6-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109318573
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109315158
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307572
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
2-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315052
2-(1,3-benzodioxol-5-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109316677
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299759
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317459
2-(4-chloroanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313921
N-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109220965
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109306424

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide (CID 109316960) is 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
The InChIKey is QQNVIFCXMWPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c20-12-1-3-13(4-2-12)23-19-21-8-7-15(24-19)18(25)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-8,11H,9-10H2,(H,22,25)(H,21,23,24).
What are the key properties of 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide?
2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide has a molecular weight of 382.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).