N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide

C19H23N3O4 — CID 50950085

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide
SMILESCCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnc(C)[nH]c1=O
InChIInChI=1S/C19H23N3O4/c1-4-14(5-2)22(19(24)15-9-20-12(3)21-18(15)23)10-13-6-7-16-17(8-13)26-11-25-16/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21,23)
InChIKeyGCYSMTDSSBNBAF-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.64
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide (PubChem CID 50950085) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide
PubChem CID50950085
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide
SMILESCCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnc(C)[nH]c1=O
InChIInChI=1S/C19H23N3O4/c1-4-14(5-2)22(19(24)15-9-20-12(3)21-18(15)23)10-13-6-7-16-17(8-13)26-11-25-16/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21,23)
InChIKeyGCYSMTDSSBNBAF-UHFFFAOYSA-N
XLogP2.64
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-pentan-3-ylpyridine-3-carboxamide
CID 50967342
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
2-[3-[(1R)-1-aminoethyl]-1H-1,2,4-triazol-5-yl]-N-(1,3-benzodioxol-5-ylmethyl)-N-pentan-3-ylacetamide
CID 95047330
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 24548625
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide
CID 131923984
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-oxo-1H-pyridine-3-carboxamide
CID 47013458
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
N-(1,3-benzodioxol-5-ylmethyl)-5-[[benzoyl(pentan-3-yl)amino]methyl]-1,2-oxazole-3-carboxamide
CID 23796256

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide (CID 50950085) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide is CCC(CC)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnc(C)[nH]c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is GCYSMTDSSBNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-14(5-2)22(19(24)15-9-20-12(3)21-18(15)23)10-13-6-7-16-17(8-13)26-11-25-16/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 50950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).