(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine

C19H24ClN9O3 — CID 11662619

IUPAC(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine
SMILESCn1c(=O)c2ncn(CCCCON/C(N)=N\C(N)=N\c3ccc(Cl)cc3)c2n(C)c1=O
InChIInChI=1S/C19H24ClN9O3/c1-27-15-14(16(30)28(2)19(27)31)23-11-29(15)9-3-4-10-32-26-18(22)25-17(21)24-13-7-5-12(20)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H5,21,22,24,25,26)
InChIKeyXPKJLCXJYJQYPM-UHFFFAOYSA-N
MW461.91 g/mol
LogP0.35
Rot. Bonds7

About (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine

(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine (PubChem CID 11662619) has the molecular formula C19H24ClN9O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine.

Molecular Properties

Compound Name(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine
PubChem CID11662619
Molecular FormulaC19H24ClN9O3
Molecular Weight461.91 g/mol
Exact Mass461.17
IUPAC Name(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine
SMILESCn1c(=O)c2ncn(CCCCON/C(N)=N\C(N)=N\c3ccc(Cl)cc3)c2n(C)c1=O
InChIInChI=1S/C19H24ClN9O3/c1-27-15-14(16(30)28(2)19(27)31)23-11-29(15)9-3-4-10-32-26-18(22)25-17(21)24-13-7-5-12(20)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H5,21,22,24,25,26)
InChIKeyXPKJLCXJYJQYPM-UHFFFAOYSA-N
XLogP0.35
TPSA159.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
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7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
8-[4-(3-Chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 663089
N-[3-(acetylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 1203028
7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 706880
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(1-ethyl-propyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 9800812
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-3,7-dihydro-purine-2,6-dione
CID 10127304
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(1-methyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10157505
3-(2,4-Dichloro-phenyl)-2,8-diethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10161139

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine?
The IUPAC name of (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine (CID 11662619) is (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine.
What is the SMILES notation for (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine?
The canonical SMILES for (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine is Cn1c(=O)c2ncn(CCCCON/C(N)=N\C(N)=N\c3ccc(Cl)cc3)c2n(C)c1=O.
What is the InChIKey of (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine?
The InChIKey is XPKJLCXJYJQYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN9O3/c1-27-15-14(16(30)28(2)19(27)31)23-11-29(15)9-3-4-10-32-26-18(22)25-17(21)24-13-7-5-12(20)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H5,21,22,24,25,26).
What are the key properties of (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine?
(1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine has a molecular weight of 461.91 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butoxyamino]methylidene]-2-(4-chlorophenyl)guanidine is sourced from PubChem (CID 11662619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).