1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine

C17H21N5O — CID 135473417

IUPAC1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
SMILESCc1ccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c(C)c1
InChIInChI=1S/C17H21N5O/c1-10-7-8-13(11(2)9-10)19-16(18)22-17-20-14-6-4-3-5-12(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyDZIKJVDXVZRTIT-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.32
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine

1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine (PubChem CID 135473417) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
PubChem CID135473417
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
SMILESCc1ccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c(C)c1
InChIInChI=1S/C17H21N5O/c1-10-7-8-13(11(2)9-10)19-16(18)22-17-20-14-6-4-3-5-12(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyDZIKJVDXVZRTIT-UHFFFAOYSA-N
XLogP2.32
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine (CID 135473417) is 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine is Cc1ccc(N/C(N)=N/c2nc3c(c(=O)[nH]2)CCCC3)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The InChIKey is DZIKJVDXVZRTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-10-7-8-13(11(2)9-10)19-16(18)22-17-20-14-6-4-3-5-12(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine has a molecular weight of 311.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine is sourced from PubChem (CID 135473417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).