2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one

C23H22ClN5O2 — CID 71660759

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)CN1CC2=C(C1=O)C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C23H22ClN5O2/c1-13(2)11-29-12-17-19(21(29)30)20(14-7-3-4-8-15(14)24)27-22(25-17)28-23-26-16-9-5-6-10-18(16)31-23/h3-10,13,20H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyZGYGYBGLFJSVGS-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.35
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 71660759) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID71660759
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)CN1CC2=C(C1=O)C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIInChI=1S/C23H22ClN5O2/c1-13(2)11-29-12-17-19(21(29)30)20(14-7-3-4-8-15(14)24)27-22(25-17)28-23-26-16-9-5-6-10-18(16)31-23/h3-10,13,20H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyZGYGYBGLFJSVGS-UHFFFAOYSA-N
XLogP4.35
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.35
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)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one (CID 71660759) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one is CC(C)CN1CC2=C(C1=O)C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZGYGYBGLFJSVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-13(2)11-29-12-17-19(21(29)30)20(14-7-3-4-8-15(14)24)27-22(25-17)28-23-26-16-9-5-6-10-18(16)31-23/h3-10,13,20H,11-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 435.92 g/mol, XLogP of 4.35, 4 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)-6-(2-methylpropyl)-4,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 71660759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).