4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile

C11H12N6O2 — CID 131909287

IUPAC4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCN3C(=O)OCC3C2)nc1N
InChIInChI=1S/C11H12N6O2/c12-3-7-4-14-10(15-9(7)13)16-1-2-17-8(5-16)6-19-11(17)18/h4,8H,1-2,5-6H2,(H2,13,14,15)
InChIKeyBLLOFKDGPRNUCM-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.43
Rot. Bonds1

About 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile

4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile (PubChem CID 131909287) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
PubChem CID131909287
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCN3C(=O)OCC3C2)nc1N
InChIInChI=1S/C11H12N6O2/c12-3-7-4-14-10(15-9(7)13)16-1-2-17-8(5-16)6-19-11(17)18/h4,8H,1-2,5-6H2,(H2,13,14,15)
InChIKeyBLLOFKDGPRNUCM-UHFFFAOYSA-N
XLogP-0.43
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(8aR)-7-(4,6-dimethoxypyrimidin-2-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 164635937
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
7-(5-chloro-2-methylpyrimidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 137340601
4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
4-amino-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 131900302
4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95222230
7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131926417
4-amino-2-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95219965
4-amino-2-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 138380855
4-amino-2-[3-(1H-indazol-5-ylamino)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 143370599
4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 56706176
4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 50957950

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile (CID 131909287) is 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCN3C(=O)OCC3C2)nc1N.
What is the InChIKey of 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile?
The InChIKey is BLLOFKDGPRNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c12-3-7-4-14-10(15-9(7)13)16-1-2-17-8(5-16)6-19-11(17)18/h4,8H,1-2,5-6H2,(H2,13,14,15).
What are the key properties of 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile?
4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 260.26 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 131909287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).