2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C12H17N3O2 — CID 136671945

IUPAC2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNC2)nc2c1CCOCC2
InChIInChI=1S/C12H17N3O2/c16-12-9-2-5-17-6-3-10(9)14-11(15-12)8-1-4-13-7-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyYRJQKUKFIFCUFN-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.04
Rot. Bonds1

About 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136671945) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136671945
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNC2)nc2c1CCOCC2
InChIInChI=1S/C12H17N3O2/c16-12-9-2-5-17-6-3-10(9)14-11(15-12)8-1-4-13-7-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyYRJQKUKFIFCUFN-UHFFFAOYSA-N
XLogP-0.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one with MolForge

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Related Compounds

5-ethyl-4-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136035553
4-ethyl-5-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136068020
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(oxolan-3-ylmethyl)acetamide
CID 136094330
4-methyl-2-(oxolan-3-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136165811
2,4-dimethyl-5-[1-(oxolan-3-ylmethylamino)ethyl]-1H-pyrimidin-6-one
CID 136171572
5-(2-hydroxyethyl)-4-methyl-2-(oxolan-3-yl)-1H-pyrimidin-6-one
CID 136243939
2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671983
2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671984
2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136693527
2,4-dimethyl-5-[1-[(2-methyloxolan-3-yl)methylamino]ethyl]-1H-pyrimidin-6-one
CID 136695053
2-[2-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699500
2-(2-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699501

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136671945) is 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is O=c1[nH]c(C2CCNC2)nc2c1CCOCC2.
What is the InChIKey of 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is YRJQKUKFIFCUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12-9-2-5-17-6-3-10(9)14-11(15-12)8-1-4-13-7-8/h8,13H,1-7H2,(H,14,15,16).
What are the key properties of 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136671945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).