1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one

C20H34N4O — CID 4133753

IUPAC1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2C(C)C)CC1
InChIInChI=1S/C20H34N4O/c1-6-7-8-9-10-18(25)23-11-13-24(14-12-23)20-19(15(2)3)16(4)21-17(5)22-20/h15H,6-14H2,1-5H3
InChIKeySFDRIGJNORKIIT-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one

1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one (PubChem CID 4133753) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one
PubChem CID4133753
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2C(C)C)CC1
InChIInChI=1S/C20H34N4O/c1-6-7-8-9-10-18(25)23-11-13-24(14-12-23)20-19(15(2)3)16(4)21-17(5)22-20/h15H,6-14H2,1-5H3
InChIKeySFDRIGJNORKIIT-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 4193516
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one
CID 3518480
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 4559805
(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42775012
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
3-chloro-1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42778639
(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4047446
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 4667570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one (CID 4133753) is 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2C(C)C)CC1.
What is the InChIKey of 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one?
The InChIKey is SFDRIGJNORKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-6-7-8-9-10-18(25)23-11-13-24(14-12-23)20-19(15(2)3)16(4)21-17(5)22-20/h15H,6-14H2,1-5H3.
What are the key properties of 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one?
1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 4133753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).