1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea

C18H18ClN5O — CID 11717370

IUPAC1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1
InChIInChI=1S/C18H18ClN5O/c1-12-3-2-4-13(9-12)23-17-15-10-14(24-18(25)20-8-7-19)5-6-16(15)21-11-22-17/h2-6,9-11H,7-8H2,1H3,(H2,20,24,25)(H,21,22,23)
InChIKeyZXLPAHMADMWUCE-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.04
Rot. Bonds5

About 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea

1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea (PubChem CID 11717370) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea
PubChem CID11717370
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1
InChIInChI=1S/C18H18ClN5O/c1-12-3-2-4-13(9-12)23-17-15-10-14(24-18(25)20-8-7-19)5-6-16(15)21-11-22-17/h2-6,9-11H,7-8H2,1H3,(H2,20,24,25)(H,21,22,23)
InChIKeyZXLPAHMADMWUCE-UHFFFAOYSA-N
XLogP4.04
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea (CID 11717370) is 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea is Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea?
The InChIKey is ZXLPAHMADMWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-12-3-2-4-13(9-12)23-17-15-10-14(24-18(25)20-8-7-19)5-6-16(15)21-11-22-17/h2-6,9-11H,7-8H2,1H3,(H2,20,24,25)(H,21,22,23).
What are the key properties of 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea?
1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea has a molecular weight of 355.83 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(3-methylanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 11717370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).