N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide

C21H21N3O6 — CID 135971582

IUPACN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(COc3ccccc3)[nH]c(=O)c2O)c1OC
InChIInChI=1S/C21H21N3O6/c1-28-15-10-6-7-13(19(15)29-2)11-22-20(26)17-18(25)21(27)24-16(23-17)12-30-14-8-4-3-5-9-14/h3-10,25H,11-12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyHSXDTZWPEWUMAF-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.00
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide (PubChem CID 135971582) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide
PubChem CID135971582
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc(COc3ccccc3)[nH]c(=O)c2O)c1OC
InChIInChI=1S/C21H21N3O6/c1-28-15-10-6-7-13(19(15)29-2)11-22-20(26)17-18(25)21(27)24-16(23-17)12-30-14-8-4-3-5-9-14/h3-10,25H,11-12H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyHSXDTZWPEWUMAF-UHFFFAOYSA-N
XLogP2.00
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601823
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601842
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-piperidin-2-yl-1H-pyrimidine-4-carboxamide
CID 135601847
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-[2-(pyridine-4-carbonylamino)phenyl]-1H-pyrimidine-4-carboxamide
CID 135601828
N-[(2-ethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-4-carboxamide
CID 135601891
2-[(3,4-dimethoxyphenyl)methyl]-N-[(2-ethoxyphenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601617
N-[(2,3-dimethoxyphenyl)methyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
CID 46277590
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604
N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 91460435
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
5-hydroxy-N-[2-(2-methoxyphenyl)ethyl]-6-oxo-2-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136599306

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide (CID 135971582) is N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide is COc1cccc(CNC(=O)c2nc(COc3ccccc3)[nH]c(=O)c2O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is HSXDTZWPEWUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-15-10-6-7-13(19(15)29-2)11-22-20(26)17-18(25)21(27)24-16(23-17)12-30-14-8-4-3-5-9-14/h3-10,25H,11-12H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-(phenoxymethyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135971582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).