2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C21H17ClN4O2 — CID 44640157

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C21H17ClN4O2/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)
InChIKeyXSAYTXZACWKODG-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.60
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 44640157) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID44640157
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C21H17ClN4O2/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26)
InChIKeyXSAYTXZACWKODG-UHFFFAOYSA-N
XLogP4.60
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 44640157) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is XSAYTXZACWKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-13-7-2-1-6-12(13)19-18-15(9-5-10-16(18)27)23-20(25-19)26-21-24-14-8-3-4-11-17(14)28-21/h1-4,6-8,11,19H,5,9-10H2,(H2,23,24,25,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 392.85 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 44640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).