4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one

C14H23N3O3 — CID 136976107

IUPAC4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC1CCC(O)(CNc2nc[nH]c(=O)c2OC)CC1
InChIInChI=1S/C14H23N3O3/c1-3-10-4-6-14(19,7-5-10)8-15-12-11(20-2)13(18)17-9-16-12/h9-10,19H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyMSNCSQLCUALXTC-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.52
Rot. Bonds5

About 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one

4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976107) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976107
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCCC1CCC(O)(CNc2nc[nH]c(=O)c2OC)CC1
InChIInChI=1S/C14H23N3O3/c1-3-10-4-6-14(19,7-5-10)8-15-12-11(20-2)13(18)17-9-16-12/h9-10,19H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyMSNCSQLCUALXTC-UHFFFAOYSA-N
XLogP1.52
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136976107) is 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is CCC1CCC(O)(CNc2nc[nH]c(=O)c2OC)CC1.
What is the InChIKey of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is MSNCSQLCUALXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-10-4-6-14(19,7-5-10)8-15-12-11(20-2)13(18)17-9-16-12/h9-10,19H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 281.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).