3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one

C24H21N7O3S — CID 23118362

IUPAC3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Cn2nnc(-c3cnc4cc(C(=O)c5nc(C(C)C)cs5)ccn4c3=O)n2)cc1
InChIInChI=1S/C24H21N7O3S/c1-14(2)19-13-35-23(26-19)21(32)16-8-9-30-20(10-16)25-11-18(24(30)33)22-27-29-31(28-22)12-15-4-6-17(34-3)7-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyAGGQWWQXYXVXLG-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.22
Rot. Bonds7

About 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one

3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 23118362) has the molecular formula C24H21N7O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID23118362
Molecular FormulaC24H21N7O3S
Molecular Weight487.55 g/mol
Exact Mass487.14
IUPAC Name3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Cn2nnc(-c3cnc4cc(C(=O)c5nc(C(C)C)cs5)ccn4c3=O)n2)cc1
InChIInChI=1S/C24H21N7O3S/c1-14(2)19-13-35-23(26-19)21(32)16-8-9-30-20(10-16)25-11-18(24(30)33)22-27-29-31(28-22)12-15-4-6-17(34-3)7-5-15/h4-11,13-14H,12H2,1-3H3
InChIKeyAGGQWWQXYXVXLG-UHFFFAOYSA-N
XLogP3.22
TPSA117.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one (CID 23118362) is 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one is COc1ccc(Cn2nnc(-c3cnc4cc(C(=O)c5nc(C(C)C)cs5)ccn4c3=O)n2)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AGGQWWQXYXVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S/c1-14(2)19-13-35-23(26-19)21(32)16-8-9-30-20(10-16)25-11-18(24(30)33)22-27-29-31(28-22)12-15-4-6-17(34-3)7-5-15/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one?
3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 487.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-(4-propan-2-yl-1,3-thiazole-2-carbonyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 23118362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).