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

C20H18N4O3 — CID 109266736

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)cc1C
InChIInChI=1S/C20H18N4O3/c1-12-3-4-15(7-13(12)2)23-19(25)14-9-21-20(22-10-14)24-16-5-6-17-18(8-16)27-11-26-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyLYXBGMOSBRYLGP-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.82
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109266736) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
PubChem CID109266736
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)cc1C
InChIInChI=1S/C20H18N4O3/c1-12-3-4-15(7-13(12)2)23-19(25)14-9-21-20(22-10-14)24-16-5-6-17-18(8-16)27-11-26-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyLYXBGMOSBRYLGP-UHFFFAOYSA-N
XLogP3.82
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
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-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109269272
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109268185
2-(3,4-dimethylanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266758
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
N-(4-tert-butylphenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266770
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-(3,4-dimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide (CID 109266736) is 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)cc1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is LYXBGMOSBRYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-3-4-15(7-13(12)2)23-19(25)14-9-21-20(22-10-14)24-16-5-6-17-18(8-16)27-11-26-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.82, 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-(3,4-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109266736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).