5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

C14H23N3O2 — CID 116782633

IUPAC5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CN)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H23N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8,15H2,1-3H3,(H,16,17,18)
InChIKeyDKVKFTFOOMXMEQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.67
Rot. Bonds3

About 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 116782633) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID116782633
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CN)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H23N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8,15H2,1-3H3,(H,16,17,18)
InChIKeyDKVKFTFOOMXMEQ-UHFFFAOYSA-N
XLogP1.67
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 104189966
5-(aminomethyl)-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104612126
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
2-(1-methoxy-4-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563474
5-(aminomethyl)-2-(1-ethoxycyclopentyl)-1H-pyrimidin-6-one
CID 113563477
5-(aminomethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113563478
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
2-(1-methoxycyclopentyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206201
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
4-hydroxy-2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1H-pyrimidin-6-one
CID 116745126
5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116745494

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 116782633) is 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2ncc(CN)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is DKVKFTFOOMXMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8,15H2,1-3H3,(H,16,17,18).
What are the key properties of 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 265.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116782633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).