4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

C14H23N3O — CID 136989987

IUPAC4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC1CCCN(c2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C14H23N3O/c1-10(2)14-15-12(9-13(18)16-14)17-7-4-5-11(3)6-8-17/h9-11H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyIVUQRNYFELHBEX-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136989987) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136989987
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC1CCCN(c2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C14H23N3O/c1-10(2)14-15-12(9-13(18)16-14)17-7-4-5-11(3)6-8-17/h9-11H,4-8H2,1-3H3,(H,15,16,18)
InChIKeyIVUQRNYFELHBEX-UHFFFAOYSA-N
XLogP2.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137013272
2-propan-2-yl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009792
2-[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 136958773
4-[3-(methoxymethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136822001
4-[3-(methylamino)pyrrolidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978866
4-(3,5-dimethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973398
2-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136776183
4-(4-tert-butylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009379
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
4-[4-(azetidin-3-yl)piperazin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978566
1-methyl-4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
CID 136865956
4-[4-(3-aminopropoxy)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978749

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136989987) is 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is CC1CCCN(c2cc(=O)[nH]c(C(C)C)n2)CC1.
What is the InChIKey of 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IVUQRNYFELHBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)14-15-12(9-13(18)16-14)17-7-4-5-11(3)6-8-17/h9-11H,4-8H2,1-3H3,(H,15,16,18).
What are the key properties of 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 249.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylazepan-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136989987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).