5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one

C13H12N6O3 — CID 13138697

IUPAC5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cnc(-c3nn[nH]n3)[nH]c2=O)cc1OC
InChIInChI=1S/C13H12N6O3/c1-21-9-4-3-7(5-10(9)22-2)8-6-14-11(15-13(8)20)12-16-18-19-17-12/h3-6H,1-2H3,(H,14,15,20)(H,16,17,18,19)
InChIKeyANTVLEJFTFEASR-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.63
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one

5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one (PubChem CID 13138697) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
PubChem CID13138697
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cnc(-c3nn[nH]n3)[nH]c2=O)cc1OC
InChIInChI=1S/C13H12N6O3/c1-21-9-4-3-7(5-10(9)22-2)8-6-14-11(15-13(8)20)12-16-18-19-17-12/h3-6H,1-2H3,(H,14,15,20)(H,16,17,18,19)
InChIKeyANTVLEJFTFEASR-UHFFFAOYSA-N
XLogP0.63
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidin-6-one
CID 118316426
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
CID 54573821
5-(3-tert-butyl-4-methoxyphenyl)-2H-tetrazole
CID 3853694
2-(2-butan-2-yloxyphenyl)-5-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
CID 135840381
5-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2H-tetrazole
CID 132591862
5-[2-(3,4-dimethoxyphenyl)-3-fluoro-5-nitrophenyl]-2H-tetrazole
CID 138696722
2-(3,4-dimethoxyphenyl)-1H-pyrimidin-6-one
CID 43654596
2-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62250258
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(3,4-dimethoxyphenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63611423

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one (CID 13138697) is 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one is COc1ccc(-c2cnc(-c3nn[nH]n3)[nH]c2=O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one?
The InChIKey is ANTVLEJFTFEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-21-9-4-3-7(5-10(9)22-2)8-6-14-11(15-13(8)20)12-16-18-19-17-12/h3-6H,1-2H3,(H,14,15,20)(H,16,17,18,19).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one?
5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one has a molecular weight of 300.28 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 13138697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).