3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine

C17H29N3S — CID 65140797

IUPAC3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nc(CSC2CCCC2)nc1C
InChIInChI=1S/C17H29N3S/c1-4-18-11-7-10-16-13(2)19-17(20-14(16)3)12-21-15-8-5-6-9-15/h15,18H,4-12H2,1-3H3
InChIKeyLMMZKHHBIYDAOY-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.81
Rot. Bonds8

About 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine

3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine (PubChem CID 65140797) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine
PubChem CID65140797
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nc(CSC2CCCC2)nc1C
InChIInChI=1S/C17H29N3S/c1-4-18-11-7-10-16-13(2)19-17(20-14(16)3)12-21-15-8-5-6-9-15/h15,18H,4-12H2,1-3H3
InChIKeyLMMZKHHBIYDAOY-UHFFFAOYSA-N
XLogP3.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 2726820
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-5-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271012
4-N-butyl-5-[3-(diethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271022
4-N-butyl-6-methyl-5-(3-thiomorpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 135271033
4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271038
5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
CID 135260422
N-[3-(Dimethylamino)propyl]-2-methyl-5H,6H,7H-cyclopenta[D]pyrimidin-4-amine
CID 16876757
4-{2-Methyl-5H,6H,7H-cyclopenta[D]pyrimidin-4-YL}thiomorpholine
CID 53192885
Pyrimidine, 4,6-dimethyl-2-methylamino-5-propyl-
CID 171383853
N-[(4-ethyl-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-2-fluoroethanamine
CID 89938635
5-(3-aminopropyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 135260423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine (CID 65140797) is 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine is CCNCCCc1c(C)nc(CSC2CCCC2)nc1C.
What is the InChIKey of 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine?
The InChIKey is LMMZKHHBIYDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-4-18-11-7-10-16-13(2)19-17(20-14(16)3)12-21-15-8-5-6-9-15/h15,18H,4-12H2,1-3H3.
What are the key properties of 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine?
3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 65140797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).