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

C13H20IN3S2 — CID 103346672

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSC(C)C(C)S2)ncc1I
InChIInChI=1S/C13H20IN3S2/c1-4-5-15-12-10(14)6-16-13(17-12)11-7-18-8(2)9(3)19-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyLPLQSRFMQUOQFD-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.20
Rot. Bonds4

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

2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine (PubChem CID 103346672) has the molecular formula C13H20IN3S2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
PubChem CID103346672
Molecular FormulaC13H20IN3S2
Molecular Weight409.36 g/mol
Exact Mass409.01
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(C2CSC(C)C(C)S2)ncc1I
InChIInChI=1S/C13H20IN3S2/c1-4-5-15-12-10(14)6-16-13(17-12)11-7-18-8(2)9(3)19-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyLPLQSRFMQUOQFD-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.20
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)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 103346655
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-N-propylpyrimidin-4-amine
CID 103346626
2-cyclopentyl-5-iodo-N-propylpyrimidin-4-amine
CID 66303133
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)-N-ethyl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 103346565
5-iodo-N-propyl-2-(4-propylmorpholin-2-yl)pyrimidin-4-amine
CID 79657646
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 103346617
2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-diethylpyrimidin-4-amine
CID 103346600
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 103346666
2-(5,6-dimethyl-1,4-dithian-2-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384753
2-(4-cyclopropylphenyl)-5-iodo-N-propylpyrimidin-4-amine
CID 79980922
N-ethyl-5-iodo-2-(4-propan-2-ylcyclohexyl)pyrimidin-4-amine
CID 66303935

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine (CID 103346672) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine is CCCNc1nc(C2CSC(C)C(C)S2)ncc1I.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
The InChIKey is LPLQSRFMQUOQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3S2/c1-4-5-15-12-10(14)6-16-13(17-12)11-7-18-8(2)9(3)19-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine?
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine has a molecular weight of 409.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine is sourced from PubChem (CID 103346672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).