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

C15H16N4O3 — CID 109338799

IUPACN-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C15H16N4O3/c1-9(2)18-14-6-11(16-7-17-14)15(20)19-10-3-4-12-13(5-10)22-8-21-12/h3-7,9H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyLIGVLNYDEFCJDR-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.28
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (PubChem CID 109338799) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
PubChem CID109338799
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C15H16N4O3/c1-9(2)18-14-6-11(16-7-17-14)15(20)19-10-3-4-12-13(5-10)22-8-21-12/h3-7,9H,8H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyLIGVLNYDEFCJDR-UHFFFAOYSA-N
XLogP2.28
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800
N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340735
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109359207
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109357578
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
N-(1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84574949
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (CID 109338799) is N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide is CC(C)Nc1cc(C(=O)Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The InChIKey is LIGVLNYDEFCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-9(2)18-14-6-11(16-7-17-14)15(20)19-10-3-4-12-13(5-10)22-8-21-12/h3-7,9H,8H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 2.28, 4 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-(propan-2-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109338799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).