6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H22ClN5O3 — CID 136788424

IUPAC6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N\Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc(Cl)c1O
InChIInChI=1S/C22H22ClN5O3/c1-31-19-10-15(9-17(23)20(19)29)11-24-27-22-25-18-7-8-28(13-16(18)21(30)26-22)12-14-5-3-2-4-6-14/h2-6,9-11,29H,7-8,12-13H2,1H3,(H2,25,26,27,30)/b24-11-
InChIKeyACJUYOYFQJBGOU-MYKKPKGFSA-N
MW439.90 g/mol
LogP3.14
Rot. Bonds6

About 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136788424) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136788424
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N\Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc(Cl)c1O
InChIInChI=1S/C22H22ClN5O3/c1-31-19-10-15(9-17(23)20(19)29)11-24-27-22-25-18-7-8-28(13-16(18)21(30)26-22)12-14-5-3-2-4-6-14/h2-6,9-11,29H,7-8,12-13H2,1H3,(H2,25,26,27,30)/b24-11-
InChIKeyACJUYOYFQJBGOU-MYKKPKGFSA-N
XLogP3.14
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788467
6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788513
6-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918689
6-[(3-hydroxy-4-methoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919068
6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
2-chloro-4-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135622259
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
CID 136779116
2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136788424) is 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(/C=N\Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc(Cl)c1O.
What is the InChIKey of 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ACJUYOYFQJBGOU-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-31-19-10-15(9-17(23)20(19)29)11-24-27-22-25-18-7-8-28(13-16(18)21(30)26-22)12-14-5-3-2-4-6-14/h2-6,9-11,29H,7-8,12-13H2,1H3,(H2,25,26,27,30)/b24-11-.
What are the key properties of 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 439.90 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136788424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).