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

C17H16N6O — CID 135526918

IUPAC1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
SMILESCc1nc(/N=C(\N)NC(=O)Nc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H16N6O/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/h2-10H,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyORHFLZOARRXFNU-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.71
Rot. Bonds2

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

1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea (PubChem CID 135526918) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
PubChem CID135526918
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
SMILESCc1nc(/N=C(\N)NC(=O)Nc2ccccc2)nc2ccccc12
InChIInChI=1S/C17H16N6O/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/h2-10H,1H3,(H4,18,19,20,21,22,23,24)
InChIKeyORHFLZOARRXFNU-UHFFFAOYSA-N
XLogP2.71
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.71
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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Related Compounds

1-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135444510
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135543529
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135436000
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135451367
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135506328
N'-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanediamide
CID 174298249
2-chloro-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298473
4-methoxy-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298479
4-cyano-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 170701612
2-cyclopentyl-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 170701778
4-(dimethylamino)-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 170701640
(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate
CID 135407557

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea?
The IUPAC name of 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea (CID 135526918) is 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea.
What is the SMILES notation for 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea?
The canonical SMILES for 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea is Cc1nc(/N=C(\N)NC(=O)Nc2ccccc2)nc2ccccc12.
What is the InChIKey of 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea?
The InChIKey is ORHFLZOARRXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/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/h2-10H,1H3,(H4,18,19,20,21,22,23,24).
What are the key properties of 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea?
1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea has a molecular weight of 320.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea is sourced from PubChem (CID 135526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).