1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea

C21H16ClN5O — CID 141452331

IUPAC1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1
InChIInChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28)
InChIKeyKMANBDCHXNNGCW-UHFFFAOYSA-N
MW389.85 g/mol
LogP5.67
Rot. Bonds4

About 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea

1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea (PubChem CID 141452331) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
PubChem CID141452331
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1
InChIInChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28)
InChIKeyKMANBDCHXNNGCW-UHFFFAOYSA-N
XLogP5.67
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The IUPAC name of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea (CID 141452331) is 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(Nc3ccccc3Cl)ncnc2c1.
What is the InChIKey of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
The InChIKey is KMANBDCHXNNGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-17-8-4-5-9-18(17)27-20-16-11-10-15(12-19(16)23-13-24-20)26-21(28)25-14-6-2-1-3-7-14/h1-13H,(H,23,24,27)(H2,25,26,28).
What are the key properties of 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea?
1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea has a molecular weight of 389.85 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroanilino)quinazolin-7-yl]-3-phenylurea is sourced from PubChem (CID 141452331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).