4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H27N5O2 — CID 36725356

IUPAC4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1
InChIInChI=1S/C17H27N5O2/c1-20(13-8-5-4-6-9-13)11-7-10-19-15-14(12-18)16(23)22(3)17(24)21(15)2/h13,19H,4-11H2,1-3H3
InChIKeyHDHJSRIPWHFITO-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.02
Rot. Bonds6

About 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 36725356) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID36725356
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1
InChIInChI=1S/C17H27N5O2/c1-20(13-8-5-4-6-9-13)11-7-10-19-15-14(12-18)16(23)22(3)17(24)21(15)2/h13,19H,4-11H2,1-3H3
InChIKeyHDHJSRIPWHFITO-UHFFFAOYSA-N
XLogP1.02
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methoxyethoxy)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 17408948
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126605
4-[cyclohexyl(ethyl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 51531797
3-[3-[cyclohexyl(methyl)amino]propylamino]pyridazine-4-carbonitrile
CID 80515860
N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 61387268
1,3-dimethyl-2,4-dioxo-6-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidine-5-carbonitrile
CID 94017646
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 94811369
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]furan-2-carbonitrile
CID 115651802
4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyridazin-6-one
CID 114392005
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
N'-cyclohexyl-N'-methyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513573
N'-cyclohexyl-N-(4,6-dichloro-1,3,5-triazin-2-yl)-N'-methylpropane-1,3-diamine
CID 106192998

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 36725356) is 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is HDHJSRIPWHFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-20(13-8-5-4-6-9-13)11-7-10-19-15-14(12-18)16(23)22(3)17(24)21(15)2/h13,19H,4-11H2,1-3H3.
What are the key properties of 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(methyl)amino]propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 36725356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).