1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea

C17H22N6O — CID 135526883

IUPAC1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea
SMILESCc1nc(/N=C(\N)NC(=O)NC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H22N6O/c1-11-13-9-5-6-10-14(13)21-16(19-11)22-15(18)23-17(24)20-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyUIMLXGUORUFPOZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.52
Rot. Bonds2

About 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea

1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea (PubChem CID 135526883) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea
PubChem CID135526883
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea
SMILESCc1nc(/N=C(\N)NC(=O)NC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H22N6O/c1-11-13-9-5-6-10-14(13)21-16(19-11)22-15(18)23-17(24)20-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyUIMLXGUORUFPOZ-UHFFFAOYSA-N
XLogP2.52
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea (CID 135526883) is 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea is Cc1nc(/N=C(\N)NC(=O)NC2CCCCC2)nc2ccccc12.
What is the InChIKey of 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea?
The InChIKey is UIMLXGUORUFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-13-9-5-6-10-14(13)21-16(19-11)22-15(18)23-17(24)20-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H4,18,19,20,21,22,23,24).
What are the key properties of 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea?
1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea has a molecular weight of 326.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]urea is sourced from PubChem (CID 135526883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).