2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C14H12N4O2 — CID 135436391

IUPAC2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2nc3ccccc3o2)nc2c1CCC2
InChIInChI=1S/C14H12N4O2/c19-12-8-4-3-6-9(8)15-13(17-12)18-14-16-10-5-1-2-7-11(10)20-14/h1-2,5,7H,3-4,6H2,(H2,15,16,17,18,19)
InChIKeyMNNTYCGMTRCVPO-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.14
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135436391) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135436391
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2nc3ccccc3o2)nc2c1CCC2
InChIInChI=1S/C14H12N4O2/c19-12-8-4-3-6-9(8)15-13(17-12)18-14-16-10-5-1-2-7-11(10)20-14/h1-2,5,7H,3-4,6H2,(H2,15,16,17,18,19)
InChIKeyMNNTYCGMTRCVPO-UHFFFAOYSA-N
XLogP2.14
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135436391) is 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(Nc2nc3ccccc3o2)nc2c1CCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is MNNTYCGMTRCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-12-8-4-3-6-9(8)15-13(17-12)18-14-16-10-5-1-2-7-11(10)20-14/h1-2,5,7H,3-4,6H2,(H2,15,16,17,18,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 268.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135436391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).