5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one

C12H20N4O2 — CID 136975433

IUPAC5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCC(CO)(Nc2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C12H20N4O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6,13H2,1H3,(H2,14,15,16,18)
InChIKeyITYGOIALZKBFKF-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.71
Rot. Bonds3

About 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one

5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136975433) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136975433
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCC(CO)(Nc2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C12H20N4O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6,13H2,1H3,(H2,14,15,16,18)
InChIKeyITYGOIALZKBFKF-UHFFFAOYSA-N
XLogP0.71
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one (CID 136975433) is 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one is CC1CCC(CO)(Nc2nc[nH]c(=O)c2N)CC1.
What is the InChIKey of 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is ITYGOIALZKBFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8-2-4-12(6-17,5-3-8)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6,13H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).