2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide

C18H13ClN4O3 — CID 109268628

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H13ClN4O3/c19-13-3-1-2-4-14(13)23-17(24)11-8-20-18(21-9-11)22-12-5-6-15-16(7-12)26-10-25-15/h1-9H,10H2,(H,23,24)(H,20,21,22)
InChIKeyDAHNBBOFYZOPOI-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.85
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide (PubChem CID 109268628) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
PubChem CID109268628
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H13ClN4O3/c19-13-3-1-2-4-14(13)23-17(24)11-8-20-18(21-9-11)22-12-5-6-15-16(7-12)26-10-25-15/h1-9H,10H2,(H,23,24)(H,20,21,22)
InChIKeyDAHNBBOFYZOPOI-UHFFFAOYSA-N
XLogP3.85
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109269272
N-(2-chlorophenyl)-2-(3,5-dichloroanilino)pyrimidine-5-carboxamide
CID 109268637
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
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-N-(1,3-benzodioxol-5-yl)-6-N-(2-chlorophenyl)pyridine-2,6-dicarboxamide
CID 109100819
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide (CID 109268628) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide is O=C(Nc1ccccc1Cl)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide?
The InChIKey is DAHNBBOFYZOPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c19-13-3-1-2-4-14(13)23-17(24)11-8-20-18(21-9-11)22-12-5-6-15-16(7-12)26-10-25-15/h1-9H,10H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide has a molecular weight of 368.78 g/mol, XLogP of 3.85, 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-chlorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109268628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).