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

C18H15ClN6O2 — CID 46926062

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)
InChIKeyORBGGGFENULXFO-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.32
Rot. Bonds2

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 46926062) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID46926062
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)
InChIKeyORBGGGFENULXFO-UHFFFAOYSA-N
XLogP3.32
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 46926062) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1C(c1[nH]ncc1Cl)N=C(Nc1nc3ccccc3o1)N2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is ORBGGGFENULXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 382.81 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 46926062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).