2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C12H19N3O — CID 135975333

IUPAC2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCNCCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C12H19N3O/c1-13-8-7-11-14-10-6-4-2-3-5-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeySYVURAQGQPRERR-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.80
Rot. Bonds3

About 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975333) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975333
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCNCCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C12H19N3O/c1-13-8-7-11-14-10-6-4-2-3-5-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeySYVURAQGQPRERR-UHFFFAOYSA-N
XLogP0.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975333) is 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CNCCc1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is SYVURAQGQPRERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-13-8-7-11-14-10-6-4-2-3-5-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 221.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).