6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine

C17H27N5 — CID 136517302

IUPAC6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNCC2CC=CCC2)ncn1
InChIInChI=1S/C17H27N5/c1-18-16-10-17(21-13-20-16)22-9-5-8-15(22)12-19-11-14-6-3-2-4-7-14/h2-3,10,13-15,19H,4-9,11-12H2,1H3,(H,18,20,21)
InChIKeyOEUGUTFKGXVAMT-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.43
Rot. Bonds6

About 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine

6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 136517302) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID136517302
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(N2CCCC2CNCC2CC=CCC2)ncn1
InChIInChI=1S/C17H27N5/c1-18-16-10-17(21-13-20-16)22-9-5-8-15(22)12-19-11-14-6-3-2-4-7-14/h2-3,10,13-15,19H,4-9,11-12H2,1H3,(H,18,20,21)
InChIKeyOEUGUTFKGXVAMT-UHFFFAOYSA-N
XLogP2.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
N-methyl-6-[2-[[(4-methylphenyl)methylamino]methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 119127313
N-methyl-6-[2-[(thian-4-ylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 119124051
6-[(2S)-2-ethylpiperidin-1-yl]-N-methylpyrimidin-4-amine
CID 129372140
N-methyl-6-[2-[(1H-pyrazol-5-ylmethylamino)methyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 119124046
N-methyl-4-[[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methylamino]methyl]benzamide
CID 119126315
6-[(2S)-2-[[(3,4-dimethoxyphenyl)methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 124554031
6-[(2R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 95764401
6-(2-ethylazepan-1-yl)-N-methylpyrimidin-4-amine
CID 104693081
3,3-difluoro-N-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]butanamide
CID 136536244
6-[2-[[(3-ethoxyphenyl)methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 119127232
6-[(2S)-2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 124554025

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine (CID 136517302) is 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine is CNc1cc(N2CCCC2CNCC2CC=CCC2)ncn1.
What is the InChIKey of 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is OEUGUTFKGXVAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-18-16-10-17(21-13-20-16)22-9-5-8-15(22)12-19-11-14-6-3-2-4-7-14/h2-3,10,13-15,19H,4-9,11-12H2,1H3,(H,18,20,21).
What are the key properties of 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine?
6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 301.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(cyclohex-3-en-1-ylmethylamino)methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 136517302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).