5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

C12H18ClN3O2 — CID 136696618

IUPAC5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2Cl)C1(C)C
InChIInChI=1S/C12H18ClN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyCBFGSSGDKGUGRF-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.04
Rot. Bonds4

About 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136696618) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136696618
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCCOC1CC(Nc2nc[nH]c(=O)c2Cl)C1(C)C
InChIInChI=1S/C12H18ClN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyCBFGSSGDKGUGRF-UHFFFAOYSA-N
XLogP2.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (CID 136696618) is 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is CCOC1CC(Nc2nc[nH]c(=O)c2Cl)C1(C)C.
What is the InChIKey of 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is CBFGSSGDKGUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-18-8-5-7(12(8,2)3)16-10-9(13)11(17)15-6-14-10/h6-8H,4-5H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).