2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine

C8H10Cl2FN3OS — CID 137418289

IUPAC2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine
SMILESCSOCC(F)CNc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H10Cl2FN3OS/c1-16-15-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyXCGFVRRBYZYTFE-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.83
Rot. Bonds6

About 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine

2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine (PubChem CID 137418289) has the molecular formula C8H10Cl2FN3OS and a molecular weight of 286.16 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine
PubChem CID137418289
Molecular FormulaC8H10Cl2FN3OS
Molecular Weight286.16 g/mol
Exact Mass284.99
IUPAC Name2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine
SMILESCSOCC(F)CNc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H10Cl2FN3OS/c1-16-15-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyXCGFVRRBYZYTFE-UHFFFAOYSA-N
XLogP2.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 79631957
2,5-dichloro-N-(2,2-difluoroethyl)pyrimidin-4-amine
CID 46854988
3-(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-propan-1-ol
CID 57845437
2,5-dichloro-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 87314086
3-[(2,5-Dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol
CID 137407936
3-[(2,5-Dichloropyrimidin-4-yl)amino]-2-fluoropropan-1-ol
CID 137407937
3-[(2,5-Dichloropyrimidin-4-yl)amino]-4-fluorobutan-1-ol
CID 137407971
[3-[(2,5-Dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
CID 137408010
[3-[(2,5-Dichloropyrimidin-4-yl)amino]-2-fluoropropyl] methanesulfonate
CID 137418290
2,5-dichloro-N-(2-fluoropropyl)pyrimidin-4-amine
CID 137418337
3-[(2,5-Dichloropyrimidin-4-yl)amino]-2-fluorobutan-1-ol
CID 137418582
5-chloro-N-(3,3,3-trifluoro-2-methylpropyl)pyrimidin-4-amine
CID 139833069

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine (CID 137418289) is 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine is CSOCC(F)CNc1nc(Cl)ncc1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine?
The InChIKey is XCGFVRRBYZYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2FN3OS/c1-16-15-4-5(11)2-12-7-6(9)3-13-8(10)14-7/h3,5H,2,4H2,1H3,(H,12,13,14).
What are the key properties of 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine?
2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine has a molecular weight of 286.16 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-fluoro-3-methylsulfanyloxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 137418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).