1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea

C25H32ClN5O2 — CID 136983620

About 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea (PubChem CID 136983620) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea
• PubChem CID: 136983620
• Molecular Formula: C25H32ClN5O2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.22
• IUPAC Name: 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea
• SMILES: CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCC(c1ccc(CC)cc1)N(C)C
• InChI: InChI=1S/C25H32ClN5O2/c1-5-13-31(16-23-28-21-14-19(26)11-12-20(21)24(32)29-23)25(33)27-15-22(30(3)4)18-9-7-17(6-2)8-10-18/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,27,33)(H,28,29,32)
• InChIKey: QZDKLVBQBXPNAJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea?

The IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea (CID 136983620) is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea.

What is the SMILES notation for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea?

The canonical SMILES for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCC(c1ccc(CC)cc1)N(C)C.

What is the InChIKey of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea?

The InChIKey is QZDKLVBQBXPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-5-13-31(16-23-28-21-14-19(26)11-12-20(21)24(32)29-23)25(33)27-15-22(30(3)4)18-9-7-17(6-2)8-10-18/h7-12,14,22H,5-6,13,15-16H2,1-4H3,(H,27,33)(H,28,29,32).

What are the key properties of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea?

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea has a molecular weight of 470.02 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea is sourced from PubChem (CID 136983620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).