2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C9H13N3O2 — CID 136693527

IUPAC2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H13N3O2/c10-5-8-11-7-2-4-14-3-1-6(7)9(13)12-8/h1-5,10H2,(H,11,12,13)
InChIKeyFKNHYOOTMIQOEF-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.66
Rot. Bonds1

About 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136693527) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136693527
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESNCc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H13N3O2/c10-5-8-11-7-2-4-14-3-1-6(7)9(13)12-8/h1-5,10H2,(H,11,12,13)
InChIKeyFKNHYOOTMIQOEF-UHFFFAOYSA-N
XLogP-0.66
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219427
2-(1-aminoethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219428
2-(1-aminopropyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219430
2-(ethylaminomethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136219431
5-(2-hydroxyethyl)-4-methyl-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136219432
5-(2-hydroxyethyl)-4-methyl-2-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136219459
2-pyrrolidin-3-yl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671945
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
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
CID 136693519
2-(Methylaminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693529
2-[2-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699500

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136693527) is 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is NCc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is FKNHYOOTMIQOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-5-8-11-7-2-4-14-3-1-6(7)9(13)12-8/h1-5,10H2,(H,11,12,13).
What are the key properties of 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 195.22 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136693527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).