2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H11FN4S — CID 845666

IUPAC2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyUDUYIQIRGNLDKA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.07
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 845666) has the molecular formula C11H11FN4S and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID845666
Molecular FormulaC11H11FN4S
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cccc(F)c2)n1
InChIInChI=1S/C11H11FN4S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)
InChIKeyUDUYIQIRGNLDKA-UHFFFAOYSA-N
XLogP2.07
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
6-Benzyl-2-(benzylsulfanyl)pyrimidin-4-amine
CID 46889062
6-Benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
CID 46889090
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
4-(((4,6-Diaminopyrimidin-2-yl)thio)methyl)benzonitrile
CID 864773
2-(4,6-Diamino-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 1094282
6-Chloro-2-(3,4-dihydronaphthalen-1-ylmethylsulfanyl)pyrimidin-4-amine
CID 470484
6-Chloro-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 470521
2-(Benzylthio)-4,6-pyrimidinediamine
CID 675042

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 845666) is 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is UDUYIQIRGNLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 250.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 845666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).