(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate

C17H14ClN5O2 — CID 135407557

IUPAC(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate
SMILESCc1nc(N=C(N)NC(=O)Oc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C17H14ClN5O2/c1-10-13-4-2-3-5-14(13)21-16(20-10)22-15(19)23-17(24)25-12-8-6-11(18)7-9-12/h2-9H,1H3,(H3,19,20,21,22,23,24)
InChIKeyPOMQEOCSETXTBV-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.33
Rot. Bonds2

About (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate

(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate (PubChem CID 135407557) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate
PubChem CID135407557
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate
SMILESCc1nc(N=C(N)NC(=O)Oc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C17H14ClN5O2/c1-10-13-4-2-3-5-14(13)21-16(20-10)22-15(19)23-17(24)25-12-8-6-11(18)7-9-12/h2-9H,1H3,(H3,19,20,21,22,23,24)
InChIKeyPOMQEOCSETXTBV-UHFFFAOYSA-N
XLogP3.33
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135543529
4-methoxy-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298479
2-chloro-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298473
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135436000
1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135526918
1-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135444510
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135506328
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135451367
N'-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanediamide
CID 174298249
N-[(Z)-N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135504316
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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate?
The IUPAC name of (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate (CID 135407557) is (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate is Cc1nc(N=C(N)NC(=O)Oc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate?
The InChIKey is POMQEOCSETXTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-10-13-4-2-3-5-14(13)21-16(20-10)22-15(19)23-17(24)25-12-8-6-11(18)7-9-12/h2-9H,1H3,(H3,19,20,21,22,23,24).
What are the key properties of (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate?
(4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate has a molecular weight of 355.79 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamate is sourced from PubChem (CID 135407557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).