4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile

C23H30N4O3 — CID 159052716

IUPAC4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile
SMILES[C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(OC3CCC(C#N)CC3)cc2=O)CC1
InChIInChI=1S/C23H30N4O3/c1-3-4-5-6-20-26-21(30-19-9-7-17(15-24)8-10-19)13-22(29)27(20)16-18(28)14-23(25-2)11-12-23/h13,17,19H,3-12,14,16H2,1H3
InChIKeyDVTZCZIIPUBRHD-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.85
Rot. Bonds10

About 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile

4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile (PubChem CID 159052716) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile
PubChem CID159052716
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile
SMILES[C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(OC3CCC(C#N)CC3)cc2=O)CC1
InChIInChI=1S/C23H30N4O3/c1-3-4-5-6-20-26-21(30-19-9-7-17(15-24)8-10-19)13-22(29)27(20)16-18(28)14-23(25-2)11-12-23/h13,17,19H,3-12,14,16H2,1H3
InChIKeyDVTZCZIIPUBRHD-UHFFFAOYSA-N
XLogP3.85
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one
CID 159052715
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
CID 158117873
[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
CID 57187482
6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
CID 157437574
4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 20516716
(4-cyanocyclohexyl) 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 57203701
methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
CID 137426243
1-decanoylpiperidine-4-carbonitrile
CID 49062541
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379
2-cyclopentyl-1-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121160781
3-[4-cyano-2-(1-pentylcyclohexyl)cyclohexyl]butanoic acid
CID 57279431

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile?
The IUPAC name of 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile (CID 159052716) is 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile is [C-]#[N+]C1(CC(=O)Cn2c(CCCCC)nc(OC3CCC(C#N)CC3)cc2=O)CC1.
What is the InChIKey of 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile?
The InChIKey is DVTZCZIIPUBRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-4-5-6-20-26-21(30-19-9-7-17(15-24)8-10-19)13-22(29)27(20)16-18(28)14-23(25-2)11-12-23/h13,17,19H,3-12,14,16H2,1H3.
What are the key properties of 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile?
4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-6-oxo-2-pentylpyrimidin-4-yl]oxycyclohexane-1-carbonitrile is sourced from PubChem (CID 159052716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).