4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one

C13H21N3O2 — CID 136956878

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2CCCCC2CO)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-15-12(6-13(18)16-9)14-7-10-4-2-3-5-11(10)8-17/h6,10-11,17H,2-5,7-8H2,1H3,(H2,14,15,16,18)
InChIKeyKIWSTAAMQDIUAK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.29
Rot. Bonds4

About 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one

4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956878) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136956878
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2CCCCC2CO)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-15-12(6-13(18)16-9)14-7-10-4-2-3-5-11(10)8-17/h6,10-11,17H,2-5,7-8H2,1H3,(H2,14,15,16,18)
InChIKeyKIWSTAAMQDIUAK-UHFFFAOYSA-N
XLogP1.29
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-5-methyl-1H-pyrimidin-6-one
CID 102173258
2-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-methyl-1H-pyrimidin-6-one
CID 102173259
2-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
CID 102173262
2-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-1H-pyrimidin-6-one
CID 102173263
4-[[2-(aminomethyl)cyclohexyl]methoxy]-2-ethyl-1H-pyrimidin-6-one
CID 114586521
4-[[2-(aminomethyl)cyclohexyl]methoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114586523
4-[[2-(aminomethyl)cyclohexyl]methoxy]-2-methyl-1H-pyrimidin-6-one
CID 114586525
4-[2-(2-hydroxyethyl)pentylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136704097
2-cyclopropyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704098
2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704104
2-ethyl-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746829
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methyl-1H-pyrimidin-6-one
CID 136746830

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136956878) is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC2CCCCC2CO)cc(=O)[nH]1.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KIWSTAAMQDIUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-15-12(6-13(18)16-9)14-7-10-4-2-3-5-11(10)8-17/h6,10-11,17H,2-5,7-8H2,1H3,(H2,14,15,16,18).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).