1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea

C28H32N6O — CID 70989404

IUPAC1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea
SMILESCCCN(CCC)c1nc(NC(=O)Nc2ccccc2)nc2ccc(Nc3cccc(C)c3)cc12
InChIInChI=1S/C28H32N6O/c1-4-16-34(17-5-2)26-24-19-23(29-22-13-9-10-20(3)18-22)14-15-25(24)31-27(32-26)33-28(35)30-21-11-7-6-8-12-21/h6-15,18-19,29H,4-5,16-17H2,1-3H3,(H2,30,31,32,33,35)
InChIKeyPIALTQKEMBAUBS-UHFFFAOYSA-N
MW468.61 g/mol
LogP6.95
Rot. Bonds9

About 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea

1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea (PubChem CID 70989404) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea
PubChem CID70989404
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea
SMILESCCCN(CCC)c1nc(NC(=O)Nc2ccccc2)nc2ccc(Nc3cccc(C)c3)cc12
InChIInChI=1S/C28H32N6O/c1-4-16-34(17-5-2)26-24-19-23(29-22-13-9-10-20(3)18-22)14-15-25(24)31-27(32-26)33-28(35)30-21-11-7-6-8-12-21/h6-15,18-19,29H,4-5,16-17H2,1-3H3,(H2,30,31,32,33,35)
InChIKeyPIALTQKEMBAUBS-UHFFFAOYSA-N
XLogP6.95
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea (CID 70989404) is 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea is CCCN(CCC)c1nc(NC(=O)Nc2ccccc2)nc2ccc(Nc3cccc(C)c3)cc12.
What is the InChIKey of 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea?
The InChIKey is PIALTQKEMBAUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-4-16-34(17-5-2)26-24-19-23(29-22-13-9-10-20(3)18-22)14-15-25(24)31-27(32-26)33-28(35)30-21-11-7-6-8-12-21/h6-15,18-19,29H,4-5,16-17H2,1-3H3,(H2,30,31,32,33,35).
What are the key properties of 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea?
1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea has a molecular weight of 468.61 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dipropylamino)-6-(3-methylanilino)quinazolin-2-yl]-3-phenylurea is sourced from PubChem (CID 70989404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).