N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide

C21H19N3O5 — CID 135971614

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nc(CCc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C21H19N3O5/c25-19-18(20(26)22-11-14-6-8-15-16(10-14)29-12-28-15)23-17(24-21(19)27)9-7-13-4-2-1-3-5-13/h1-6,8,10,25H,7,9,11-12H2,(H,22,26)(H,23,24,27)
InChIKeyKXRRMLQAVVXNCM-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.92
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide (PubChem CID 135971614) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
PubChem CID135971614
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nc(CCc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C21H19N3O5/c25-19-18(20(26)22-11-14-6-8-15-16(10-14)29-12-28-15)23-17(24-21(19)27)9-7-13-4-2-1-3-5-13/h1-6,8,10,25H,7,9,11-12H2,(H,22,26)(H,23,24,27)
InChIKeyKXRRMLQAVVXNCM-UHFFFAOYSA-N
XLogP1.92
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135971656
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
CID 135868920
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
CID 91514837
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide (CID 135971614) is N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nc(CCc2ccccc2)[nH]c(=O)c1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is KXRRMLQAVVXNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-19-18(20(26)22-11-14-6-8-15-16(10-14)29-12-28-15)23-17(24-21(19)27)9-7-13-4-2-1-3-5-13/h1-6,8,10,25H,7,9,11-12H2,(H,22,26)(H,23,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).