2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

C21H21ClN4O3 — CID 136788332

IUPAC2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCOc1ccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-10-29-19-9-4-14(11-17(19)22)13-23-26-21-24-18(12-20(27)25-21)15-5-7-16(28-2)8-6-15/h4-9,11-13H,3,10H2,1-2H3,(H2,24,25,26,27)/b23-13-
InChIKeyKFZXEJZKSMHVCT-QRVIBDJDSA-N
MW412.88 g/mol
LogP4.33
Rot. Bonds8

About 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136788332) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136788332
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCCCOc1ccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cc(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-10-29-19-9-4-14(11-17(19)22)13-23-26-21-24-18(12-20(27)25-21)15-5-7-16(28-2)8-6-15/h4-9,11-13H,3,10H2,1-2H3,(H2,24,25,26,27)/b23-13-
InChIKeyKFZXEJZKSMHVCT-QRVIBDJDSA-N
XLogP4.33
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788262
2-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733579
2-[(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788267
2-[(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733214
2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788418
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135598816
2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136788020
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
4-(4-methoxyphenyl)-2-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 136788409
2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788333

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 136788332) is 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is CCCOc1ccc(/C=N\Nc2nc(-c3ccc(OC)cc3)cc(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is KFZXEJZKSMHVCT-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-10-29-19-9-4-14(11-17(19)22)13-23-26-21-24-18(12-20(27)25-21)15-5-7-16(28-2)8-6-15/h4-9,11-13H,3,10H2,1-2H3,(H2,24,25,26,27)/b23-13-.
What are the key properties of 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 412.88 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136788332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).