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

C19H17ClN6O2 — CID 46926038

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCn1ncc(Cl)c1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C19H17ClN6O2/c1-26-17(10(20)9-21-26)16-15-12(6-4-7-13(15)27)22-18(24-16)25-19-23-11-5-2-3-8-14(11)28-19/h2-3,5,8-9,16H,4,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyJQEYWPMRWCRGEE-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.33
Rot. Bonds2

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 46926038) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID46926038
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESCn1ncc(Cl)c1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2
InChIInChI=1S/C19H17ClN6O2/c1-26-17(10(20)9-21-26)16-15-12(6-4-7-13(15)27)22-18(24-16)25-19-23-11-5-2-3-8-14(11)28-19/h2-3,5,8-9,16H,4,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyJQEYWPMRWCRGEE-UHFFFAOYSA-N
XLogP3.33
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 46926038) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-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-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is Cn1ncc(Cl)c1C1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is JQEYWPMRWCRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-26-17(10(20)9-21-26)16-15-12(6-4-7-13(15)27)22-18(24-16)25-19-23-11-5-2-3-8-14(11)28-19/h2-3,5,8-9,16H,4,6-7H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 396.84 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 46926038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).