2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C21H18ClN3O5 — CID 135971656

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(Cc3ccc4c(c3)OCO4)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-11-2-3-13(6-14(11)22)9-23-20(27)18-19(26)21(28)25-17(24-18)8-12-4-5-15-16(7-12)30-10-29-15/h2-7,26H,8-10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyJVZLRFRSTBFCBM-UHFFFAOYSA-N
MW427.84 g/mol
LogP2.69
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135971656) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135971656
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(Cc3ccc4c(c3)OCO4)[nH]c(=O)c2O)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-11-2-3-13(6-14(11)22)9-23-20(27)18-19(26)21(28)25-17(24-18)8-12-4-5-15-16(7-12)30-10-29-15/h2-7,26H,8-10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyJVZLRFRSTBFCBM-UHFFFAOYSA-N
XLogP2.69
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
CID 135971614
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 135601961
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-2-(2-methylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601952
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-6-oxo-1H-pyridine-3-carboxamide
CID 110851769
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1H-quinolin-6-yl)acetamide
CID 110300545

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135971656) is 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is Cc1ccc(CNC(=O)c2nc(Cc3ccc4c(c3)OCO4)[nH]c(=O)c2O)cc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JVZLRFRSTBFCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-11-2-3-13(6-14(11)22)9-23-20(27)18-19(26)21(28)25-17(24-18)8-12-4-5-15-16(7-12)30-10-29-15/h2-7,26H,8-10H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135971656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).