N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine

C22H33N5 — CID 66903731

IUPACN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
SMILESCN(CCCc1ccccc1)CCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C22H33N5/c1-26(16-9-12-20-10-5-4-6-11-20)19-15-24-22-23-14-13-21(25-22)27-17-7-2-3-8-18-27/h4-6,10-11,13-14H,2-3,7-9,12,15-19H2,1H3,(H,23,24,25)
InChIKeyTWNKGPLBFODQTH-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.83
Rot. Bonds9

About N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine

N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine (PubChem CID 66903731) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
PubChem CID66903731
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
SMILESCN(CCCc1ccccc1)CCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C22H33N5/c1-26(16-9-12-20-10-5-4-6-11-20)19-15-24-22-23-14-13-21(25-22)27-17-7-2-3-8-18-27/h4-6,10-11,13-14H,2-3,7-9,12,15-19H2,1H3,(H,23,24,25)
InChIKeyTWNKGPLBFODQTH-UHFFFAOYSA-N
XLogP3.83
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 66903294
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 66903339
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-cyclohexyl-N'-methylethane-1,2-diamine
CID 90747007
N-(3-phenylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898736
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
N',N'-dimethyl-N-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 112887151
4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 66902810
N-[2-(3-chlorophenyl)ethyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 112884508
N-[2-(4-chlorophenyl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883847
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
CID 112886384
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889908
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine?
The IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine (CID 66903731) is N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine is CN(CCCc1ccccc1)CCNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine?
The InChIKey is TWNKGPLBFODQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-26(16-9-12-20-10-5-4-6-11-20)19-15-24-22-23-14-13-21(25-22)27-17-7-2-3-8-18-27/h4-6,10-11,13-14H,2-3,7-9,12,15-19H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine?
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine has a molecular weight of 367.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 66903731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).