6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine

C14H20IN3S2 — CID 103346677

IUPAC6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc(C2CC2)c1I
InChIInChI=1S/C14H20IN3S2/c1-7-8(2)20-10(6-19-7)13-17-12(9-4-5-9)11(15)14(16-3)18-13/h7-10H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyBCCFOBUTYZJWKW-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.30
Rot. Bonds3

About 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine

6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 103346677) has the molecular formula C14H20IN3S2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
PubChem CID103346677
Molecular FormulaC14H20IN3S2
Molecular Weight421.37 g/mol
Exact Mass421.01
IUPAC Name6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc(C2CC2)c1I
InChIInChI=1S/C14H20IN3S2/c1-7-8(2)20-10(6-19-7)13-17-12(9-4-5-9)11(15)14(16-3)18-13/h7-10H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyBCCFOBUTYZJWKW-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 103346666
6-cyclopropyl-5-iodo-N-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388664
6-cyclopropyl-5-iodo-N-methyl-2-(4-methylcyclohexyl)pyrimidin-4-amine
CID 66303801
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-dimethylpyrimidin-4-amine
CID 103346631
6-cyclopropyl-2-(2,2-dimethylcyclopropyl)-5-iodo-N-methylpyrimidin-4-amine
CID 107925746
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 103346619
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 103346661
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 103346655
6-cyclopropyl-5-iodo-N-propyl-2-(thiolan-2-yl)pyrimidin-4-amine
CID 80638585
6-cyclopropyl-2-(1,4-dimethylpiperazin-2-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79666719
3-[2-(5,6-dimethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
CID 103346829
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
CID 103346672

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine (CID 103346677) is 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(C2CSC(C)C(C)S2)nc(C2CC2)c1I.
What is the InChIKey of 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is BCCFOBUTYZJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3S2/c1-7-8(2)20-10(6-19-7)13-17-12(9-4-5-9)11(15)14(16-3)18-13/h7-10H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine?
6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 421.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103346677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).