4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one

C12H19N3O — CID 159090684

IUPAC4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one
SMILESCC[C@H]1C[C@@H](Nc2cc(=O)[nH]cn2)C[C@@H]1C
InChIInChI=1S/C12H19N3O/c1-3-9-5-10(4-8(9)2)15-11-6-12(16)14-7-13-11/h6-10H,3-5H2,1-2H3,(H2,13,14,15,16)/t8-,9-,10-/m0/s1
InChIKeySAFYTOQIEWLATM-GUBZILKMSA-N
MW221.30 g/mol
LogP2.01
Rot. Bonds3

About 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one

4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one (PubChem CID 159090684) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one
PubChem CID159090684
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one
SMILESCC[C@H]1C[C@@H](Nc2cc(=O)[nH]cn2)C[C@@H]1C
InChIInChI=1S/C12H19N3O/c1-3-9-5-10(4-8(9)2)15-11-6-12(16)14-7-13-11/h6-10H,3-5H2,1-2H3,(H2,13,14,15,16)/t8-,9-,10-/m0/s1
InChIKeySAFYTOQIEWLATM-GUBZILKMSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one (CID 159090684) is 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one is CC[C@H]1C[C@@H](Nc2cc(=O)[nH]cn2)C[C@@H]1C.
What is the InChIKey of 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one?
The InChIKey is SAFYTOQIEWLATM-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-9-5-10(4-8(9)2)15-11-6-12(16)14-7-13-11/h6-10H,3-5H2,1-2H3,(H2,13,14,15,16)/t8-,9-,10-/m0/s1.
What are the key properties of 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one?
4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 159090684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).