4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one

C12H18ClN3O2 — CID 114586519

IUPAC4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCCCC1COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-10-11(17)15-7-16-12(10)18-6-9-4-2-1-3-8(9)5-14/h7-9H,1-6,14H2,(H,15,16,17)
InChIKeyMVKXLIHMJMPHTC-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.57
Rot. Bonds4

About 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one

4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one (PubChem CID 114586519) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one
PubChem CID114586519
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one
SMILESNCC1CCCCC1COc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-10-11(17)15-7-16-12(10)18-6-9-4-2-1-3-8(9)5-14/h7-9H,1-6,14H2,(H,15,16,17)
InChIKeyMVKXLIHMJMPHTC-UHFFFAOYSA-N
XLogP1.57
TPSA81.00 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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one (CID 114586519) is 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one is NCC1CCCCC1COc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is MVKXLIHMJMPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-10-11(17)15-7-16-12(10)18-6-9-4-2-1-3-8(9)5-14/h7-9H,1-6,14H2,(H,15,16,17).
What are the key properties of 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one?
4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)cyclohexyl]methoxy]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114586519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).