N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide

C16H18N4O3 — CID 109340735

IUPACN-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
SMILESCCC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H18N4O3/c1-3-10(2)19-15-7-12(17-8-18-15)16(21)20-11-4-5-13-14(6-11)23-9-22-13/h4-8,10H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyAIGLQZXUMVUSNO-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.67
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide (PubChem CID 109340735) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
PubChem CID109340735
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
SMILESCCC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H18N4O3/c1-3-10(2)19-15-7-12(17-8-18-15)16(21)20-11-4-5-13-14(6-11)23-9-22-13/h4-8,10H,3,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyAIGLQZXUMVUSNO-UHFFFAOYSA-N
XLogP2.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392
6-(butan-2-ylamino)-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109340748
N-(3-bromophenyl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340731
N-(1,3-benzodioxol-5-yl)-5-(butan-2-ylamino)pyridine-3-carboxamide
CID 109225469
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
6-(butan-2-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 109340762
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide (CID 109340735) is N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide is CCC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide?
The InChIKey is AIGLQZXUMVUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-10(2)19-15-7-12(17-8-18-15)16(21)20-11-4-5-13-14(6-11)23-9-22-13/h4-8,10H,3,9H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).