2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

C15H22IN3S — CID 66302987

IUPAC2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CSC2CCCCC2)nc(C2CC2)c1I
InChIInChI=1S/C15H22IN3S/c1-17-15-13(16)14(10-7-8-10)18-12(19-15)9-20-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,17,18,19)
InChIKeyNHSPDRJTCKBGPN-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.57
Rot. Bonds5

About 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66302987) has the molecular formula C15H22IN3S and a molecular weight of 403.33 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66302987
Molecular FormulaC15H22IN3S
Molecular Weight403.33 g/mol
Exact Mass403.06
IUPAC Name2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(CSC2CCCCC2)nc(C2CC2)c1I
InChIInChI=1S/C15H22IN3S/c1-17-15-13(16)14(10-7-8-10)18-12(19-15)9-20-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,17,18,19)
InChIKeyNHSPDRJTCKBGPN-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (CID 66302987) is 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(CSC2CCCCC2)nc(C2CC2)c1I.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is NHSPDRJTCKBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3S/c1-17-15-13(16)14(10-7-8-10)18-12(19-15)9-20-11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,17,18,19).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 403.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66302987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).