2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine

C12H18IN3S — CID 66304146

IUPAC2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CSC2CCCC2)ncc1I
InChIInChI=1S/C12H18IN3S/c1-2-14-12-10(13)7-15-11(16-12)8-17-9-5-3-4-6-9/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyNXJSSZSWEVKIJT-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.69
Rot. Bonds5

About 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine

2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine (PubChem CID 66304146) has the molecular formula C12H18IN3S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine
PubChem CID66304146
Molecular FormulaC12H18IN3S
Molecular Weight363.27 g/mol
Exact Mass363.03
IUPAC Name2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine
SMILESCCNc1nc(CSC2CCCC2)ncc1I
InChIInChI=1S/C12H18IN3S/c1-2-14-12-10(13)7-15-11(16-12)8-17-9-5-3-4-6-9/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyNXJSSZSWEVKIJT-UHFFFAOYSA-N
XLogP3.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine
CID 66302915
2-(2,2-dimethylpropyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66303735
2-(cyclohexylsulfanylmethyl)-N,5-diethyl-6-methylpyrimidin-4-amine
CID 65144312
5-bromo-2-(cyclohexylsulfanylmethyl)-N-ethyl-6-methylpyrimidin-4-amine
CID 66307473
5-bromo-2-(cyclohexylsulfanylmethyl)-N-ethyl-6-propylpyrimidin-4-amine
CID 66307556
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
2-[2-(diethylamino)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66301479
N-ethyl-5-iodo-2-(2-phenylethyl)pyrimidin-4-amine
CID 66304134
5-chloro-6-(cyclohexylsulfanylmethyl)-N-ethylpyridin-2-amine
CID 63487271
2-(cyclohexylsulfanylmethyl)pyrimidin-5-amine
CID 65139971
N-ethyl-5-iodo-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
CID 66303935
2-(cyclopentylsulfanylmethyl)-N-methylpyrimidin-4-amine
CID 65140334

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine (CID 66304146) is 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine is CCNc1nc(CSC2CCCC2)ncc1I.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is NXJSSZSWEVKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3S/c1-2-14-12-10(13)7-15-11(16-12)8-17-9-5-3-4-6-9/h7,9H,2-6,8H2,1H3,(H,14,15,16).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine?
2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 363.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66304146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).