1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea

C23H19Cl2N5O2 — CID 118571354

IUPAC1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H19Cl2N5O2/c1-13(26)21-28-19-11-5-9-17(25)20(19)22(31)30(21)15-7-4-6-14(12-15)27-23(32)29-18-10-3-2-8-16(18)24/h2-13H,26H2,1H3,(H2,27,29,32)
InChIKeyHADKHDSLEPQRFM-UHFFFAOYSA-N
MW468.34 g/mol
LogP5.36
Rot. Bonds4

About 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea

1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea (PubChem CID 118571354) has the molecular formula C23H19Cl2N5O2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
PubChem CID118571354
Molecular FormulaC23H19Cl2N5O2
Molecular Weight468.34 g/mol
Exact Mass467.09
IUPAC Name1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESCC(N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C23H19Cl2N5O2/c1-13(26)21-28-19-11-5-9-17(25)20(19)22(31)30(21)15-7-4-6-14(12-15)27-23(32)29-18-10-3-2-8-16(18)24/h2-13H,26H2,1H3,(H2,27,29,32)
InChIKeyHADKHDSLEPQRFM-UHFFFAOYSA-N
XLogP5.36
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea (CID 118571354) is 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea is CC(N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
The InChIKey is HADKHDSLEPQRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2/c1-13(26)21-28-19-11-5-9-17(25)20(19)22(31)30(21)15-7-4-6-14(12-15)27-23(32)29-18-10-3-2-8-16(18)24/h2-13H,26H2,1H3,(H2,27,29,32).
What are the key properties of 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea?
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea has a molecular weight of 468.34 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 118571354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).