2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

C38H46N10O4 — CID 157341501

IUPAC2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCCCC(N)C2)n(Cc2ccccc2C#N)c1=O.Cn1c(=O)cc(NC2CCCCNC2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/2C19H23N5O2/c1-23-18(25)10-17(22-16-8-4-5-9-21-12-16)24(19(23)26)13-15-7-3-2-6-14(15)11-20;1-22-18(25)10-17(23-9-5-4-8-16(21)13-23)24(19(22)26)12-15-7-3-2-6-14(15)11-20/h2-3,6-7,10,16,21-22H,4-5,8-9,12-13H2,1H3;2-3,6-7,10,16H,4-5,8-9,12-13,21H2,1H3
InChIKeyBGLJRYPLYJYHHL-UHFFFAOYSA-N
MW706.85 g/mol
LogP1.81
Rot. Bonds7

About 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 157341501) has the molecular formula C38H46N10O4 and a molecular weight of 706.85 g/mol. Its IUPAC name is 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID157341501
Molecular FormulaC38H46N10O4
Molecular Weight706.85 g/mol
Exact Mass706.37
IUPAC Name2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(N2CCCCC(N)C2)n(Cc2ccccc2C#N)c1=O.Cn1c(=O)cc(NC2CCCCNC2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/2C19H23N5O2/c1-23-18(25)10-17(22-16-8-4-5-9-21-12-16)24(19(23)26)13-15-7-3-2-6-14(15)11-20;1-22-18(25)10-17(23-9-5-4-8-16(21)13-23)24(19(22)26)12-15-7-3-2-6-14(15)11-20/h2-3,6-7,10,16,21-22H,4-5,8-9,12-13H2,1H3;2-3,6-7,10,16H,4-5,8-9,12-13,21H2,1H3
InChIKeyBGLJRYPLYJYHHL-UHFFFAOYSA-N
XLogP1.81
TPSA188.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[[2-[(methylideneamino)methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 126516969
6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;(3R)-piperidin-3-amine;dihydrochloride
CID 162138092
6-[(3R)-3-aminopiperidin-1-yl]-1-[(2-isocyanophenyl)methyl]-3-methylpyrimidine-2,4-dione;2-(bromomethyl)benzonitrile;2-[(6-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile;6-chloro-1H-pyrimidine-2,4-dione;methane;(3R)-piperidin-3-amine;dihydrochloride
CID 158537599
[2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]phenyl]-methyl-methylideneazanium
CID 123229318
3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
CID 163658596
2-[[3-[(4-amino-2,3-dihydrothiophen-5-yl)methyl]-6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 70849791

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 157341501) is 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is Cn1c(=O)cc(N2CCCCC(N)C2)n(Cc2ccccc2C#N)c1=O.Cn1c(=O)cc(NC2CCCCNC2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is BGLJRYPLYJYHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N5O2/c1-23-18(25)10-17(22-16-8-4-5-9-21-12-16)24(19(23)26)13-15-7-3-2-6-14(15)11-20;1-22-18(25)10-17(23-9-5-4-8-16(21)13-23)24(19(22)26)12-15-7-3-2-6-14(15)11-20/h2-3,6-7,10,16,21-22H,4-5,8-9,12-13H2,1H3;2-3,6-7,10,16H,4-5,8-9,12-13,21H2,1H3.
What are the key properties of 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 706.85 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 157341501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).