3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one

C14H13N5O2 — CID 510944

IUPAC3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
SMILESCOc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1
InChIInChI=1S/C14H13N5O2/c1-8-9(2)15-14-17-16-12(18-19(14)13(8)20)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3
InChIKeyYMPABHUNIMPQTI-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.17
Rot. Bonds2

About 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one

3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one (PubChem CID 510944) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
PubChem CID510944
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one
SMILESCOc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1
InChIInChI=1S/C14H13N5O2/c1-8-9(2)15-14-17-16-12(18-19(14)13(8)20)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3
InChIKeyYMPABHUNIMPQTI-UHFFFAOYSA-N
XLogP1.17
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Ethyl-3-(4-methoxyphenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 906558
Kdm4C-IN-1
CID 823993
6-benzyl-2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 667143
2-(4-Methoxyphenyl)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1851458
2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 707923
5-(4-Methoxyphenyl)-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 3162790
5-(4-methoxyphenyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16414956
US11191765, Example 35
CID 17168527
2-(2-Methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 707925
2-Amino-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135528344
5-(4-Methoxyphenyl)-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 4892457
2-(4-Methoxyphenyl)-5-(trifluoromethyl)-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrim idin-7-one
CID 17160006

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one (CID 510944) is 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one is COc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one?
The InChIKey is YMPABHUNIMPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-8-9(2)15-14-17-16-12(18-19(14)13(8)20)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one?
3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one has a molecular weight of 283.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one is sourced from PubChem (CID 510944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).