2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H13ClN6O4 — CID 168571635

IUPAC2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc([N+](=O)[O-])cc(CCl)c2O)[nH]c1=O
InChIInChI=1S/C19H13ClN6O4/c20-8-12-6-14(26(29)30)7-13(17(12)27)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)18(28)24-19/h1-7,10,27H,8H2,(H2,23,24,25,28)
InChIKeyAYLSBSHJBNHESX-UHFFFAOYSA-N
MW424.80 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571635) has the molecular formula C19H13ClN6O4 and a molecular weight of 424.80 g/mol. Its IUPAC name is 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571635
Molecular FormulaC19H13ClN6O4
Molecular Weight424.80 g/mol
Exact Mass424.07
IUPAC Name2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc([N+](=O)[O-])cc(CCl)c2O)[nH]c1=O
InChIInChI=1S/C19H13ClN6O4/c20-8-12-6-14(26(29)30)7-13(17(12)27)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)18(28)24-19/h1-7,10,27H,8H2,(H2,23,24,25,28)
InChIKeyAYLSBSHJBNHESX-UHFFFAOYSA-N
XLogP3.11
TPSA157.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570874
2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570876
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 168573183
2-[2-[(2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570872
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570845
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572190
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571635) is 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc([N+](=O)[O-])cc(CCl)c2O)[nH]c1=O.
What is the InChIKey of 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is AYLSBSHJBNHESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4/c20-8-12-6-14(26(29)30)7-13(17(12)27)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)18(28)24-19/h1-7,10,27H,8H2,(H2,23,24,25,28).
What are the key properties of 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 424.80 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).