4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

C13H22N4O2 — CID 136726439

IUPAC4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1OC
InChIInChI=1S/C13H22N4O2/c1-4-10-8-16(2)6-5-7-17(10)12-11(19-3)13(18)15-9-14-12/h9-10H,4-8H2,1-3H3,(H,14,15,18)
InChIKeyZFPXTIYTCWFEHD-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.70
Rot. Bonds3

About 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136726439) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136726439
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1OC
InChIInChI=1S/C13H22N4O2/c1-4-10-8-16(2)6-5-7-17(10)12-11(19-3)13(18)15-9-14-12/h9-10H,4-8H2,1-3H3,(H,14,15,18)
InChIKeyZFPXTIYTCWFEHD-UHFFFAOYSA-N
XLogP0.70
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136672450
4-(3-amino-4-methylpyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136677201
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136726422
5-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731507
4-[3-(diethylamino)propyl-ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136752208
5-methoxy-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780973
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780980
5-methoxy-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780988
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
5-methoxy-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781015
5-methoxy-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781025
5-methoxy-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805293

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136726439) is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is CCC1CN(C)CCCN1c1nc[nH]c(=O)c1OC.
What is the InChIKey of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZFPXTIYTCWFEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-10-8-16(2)6-5-7-17(10)12-11(19-3)13(18)15-9-14-12/h9-10H,4-8H2,1-3H3,(H,14,15,18).
What are the key properties of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 266.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136726439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).