methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate

C19H21ClN6O3 — CID 166688973

IUPACmethyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate
SMILESCO/C(Cn1cnc2ncn(C)c2c1=O)=N\N(C=O)CCc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClN6O3/c1-13-8-14(4-5-15(13)20)6-7-26(12-27)23-16(29-3)9-25-11-22-18-17(19(25)28)24(2)10-21-18/h4-5,8,10-12H,6-7,9H2,1-3H3/b23-16-
InChIKeyBWTNXATWVNSUJC-KQWNVCNZSA-N
MW416.87 g/mol
LogP1.75
Rot. Bonds7

About methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate

methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate (PubChem CID 166688973) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate.

Molecular Properties

Compound Namemethyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate
PubChem CID166688973
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Namemethyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate
SMILESCO/C(Cn1cnc2ncn(C)c2c1=O)=N\N(C=O)CCc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClN6O3/c1-13-8-14(4-5-15(13)20)6-7-26(12-27)23-16(29-3)9-25-11-22-18-17(19(25)28)24(2)10-21-18/h4-5,8,10-12H,6-7,9H2,1-3H3/b23-16-
InChIKeyBWTNXATWVNSUJC-KQWNVCNZSA-N
XLogP1.75
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide
CID 142358036
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7488484
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436
N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 71290082
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 38980109
1-chloro-4-(2-chloroethyl)-2-methylbenzene
CID 95405218
2-(4-chloro-3-methylphenyl)ethyl methanesulfonate
CID 134540776

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate?
The IUPAC name of methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate (CID 166688973) is methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate.
What is the SMILES notation for methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate?
The canonical SMILES for methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate is CO/C(Cn1cnc2ncn(C)c2c1=O)=N\N(C=O)CCc1ccc(Cl)c(C)c1.
What is the InChIKey of methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate?
The InChIKey is BWTNXATWVNSUJC-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-13-8-14(4-5-15(13)20)6-7-26(12-27)23-16(29-3)9-25-11-22-18-17(19(25)28)24(2)10-21-18/h4-5,8,10-12H,6-7,9H2,1-3H3/b23-16-.
What are the key properties of methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate?
methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate has a molecular weight of 416.87 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[2-(4-chloro-3-methylphenyl)ethyl]-N-formyl-2-(7-methyl-6-oxopurin-1-yl)ethanehydrazonate is sourced from PubChem (CID 166688973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).