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

C12H20N4O2 — CID 137008446

IUPAC4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2(CN)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-18-9-10(14-8-15-11(9)17)16-12(7-13)5-3-2-4-6-12/h8H,2-7,13H2,1H3,(H2,14,15,16,17)
InChIKeyJNXDBEGLSNOMLY-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.85
Rot. Bonds4

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

4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 137008446) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID137008446
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2(CN)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-18-9-10(14-8-15-11(9)17)16-12(7-13)5-3-2-4-6-12/h8H,2-7,13H2,1H3,(H2,14,15,16,17)
InChIKeyJNXDBEGLSNOMLY-UHFFFAOYSA-N
XLogP0.85
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (CID 137008446) is 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC2(CN)CCCCC2)nc[nH]c1=O.
What is the InChIKey of 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JNXDBEGLSNOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-18-9-10(14-8-15-11(9)17)16-12(7-13)5-3-2-4-6-12/h8H,2-7,13H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 137008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).