2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione

C14H22N2O2 — CID 54246117

IUPAC2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione
SMILESCC1CCN=C(C2C(=O)CC(C(C)C)CC2=O)N1
InChIInChI=1S/C14H22N2O2/c1-8(2)10-6-11(17)13(12(18)7-10)14-15-5-4-9(3)16-14/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyQTJODVQBYAKNNX-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.59
Rot. Bonds2

About 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione

2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione (PubChem CID 54246117) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione
PubChem CID54246117
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione
SMILESCC1CCN=C(C2C(=O)CC(C(C)C)CC2=O)N1
InChIInChI=1S/C14H22N2O2/c1-8(2)10-6-11(17)13(12(18)7-10)14-15-5-4-9(3)16-14/h8-10,13H,4-7H2,1-3H3,(H,15,16)
InChIKeyQTJODVQBYAKNNX-UHFFFAOYSA-N
XLogP1.59
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-propanoyl-5-propan-2-ylcyclohexane-1,3-dione
CID 52950248
carbamic acid;1-methyl-4-propan-2-ylcyclohexane
CID 67059714
2-methyl-3-(2-oxocyclopentyl)-5-propan-2-ylcyclohexan-1-one
CID 10944446
2-methoxy-5-propan-2-ylcyclohexan-1-one
CID 91202863
(3S,3aS,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aS,5R,8S,8aR)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one;(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
CID 164979688
(3S,3aR,5R,8S,8aS)-3,8-dimethyl-5-propan-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
CID 164974634
2-(3,4-dihydro-2H-pyrrol-5-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
CID 135759153
(5S)-5-methylpyrrolidin-2-one
CID 7458701
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
(2S,6R,9S)-2,6-dimethyl-9-propan-2-ylcyclodec-3-en-1-one
CID 91477618
2-ethyl-4-propan-2-ylcyclopentan-1-one
CID 154713281
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione?
The IUPAC name of 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione (CID 54246117) is 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione?
The canonical SMILES for 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione is CC1CCN=C(C2C(=O)CC(C(C)C)CC2=O)N1.
What is the InChIKey of 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione?
The InChIKey is QTJODVQBYAKNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-8(2)10-6-11(17)13(12(18)7-10)14-15-5-4-9(3)16-14/h8-10,13H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione?
2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione has a molecular weight of 250.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohexane-1,3-dione is sourced from PubChem (CID 54246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).