N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine

C11H18IN3S — CID 66302915

IUPACN-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine
SMILESCCNc1nc(CSCC(C)C)ncc1I
InChIInChI=1S/C11H18IN3S/c1-4-13-11-9(12)5-14-10(15-11)7-16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyPEVLXLDXFKAWHG-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.40
Rot. Bonds6

About N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine

N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 66302915) has the molecular formula C11H18IN3S and a molecular weight of 351.26 g/mol. Its IUPAC name is N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine
PubChem CID66302915
Molecular FormulaC11H18IN3S
Molecular Weight351.26 g/mol
Exact Mass351.03
IUPAC NameN-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine
SMILESCCNc1nc(CSCC(C)C)ncc1I
InChIInChI=1S/C11H18IN3S/c1-4-13-11-9(12)5-14-10(15-11)7-16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15)
InChIKeyPEVLXLDXFKAWHG-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.40
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

2-(cyclopentylsulfanylmethyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66304146
2-(2,2-dimethylpropyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 66303735
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
2-[2-(diethylamino)ethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66301479
5-bromo-N-ethyl-2-(ethylsulfanylmethyl)pyrimidin-4-amine
CID 66302260
N-ethyl-5-iodo-2-(2-phenylethyl)pyrimidin-4-amine
CID 66304134
5-bromo-N-ethyl-2-(2-methylpropylsulfanylmethyl)-6-propylpyrimidin-4-amine
CID 66305162
5-bromo-N-ethyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66304089
N-ethyl-2-[(3-fluorophenyl)methyl]-5-iodopyrimidin-4-amine
CID 66302302
N-ethyl-5-iodo-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
CID 66303935
N-ethyl-2-(ethylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66300738
2-(1-ethoxybutyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 116729852

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine (CID 66302915) is N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine is CCNc1nc(CSCC(C)C)ncc1I.
What is the InChIKey of N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is PEVLXLDXFKAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN3S/c1-4-13-11-9(12)5-14-10(15-11)7-16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,13,14,15).
What are the key properties of N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine?
N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 351.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 66302915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).