1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine

C15H18FN3S — CID 66071499

IUPAC1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSc2cccc(F)c2)nc1
InChIInChI=1S/C15H18FN3S/c1-2-13(17)6-11-8-18-15(19-9-11)10-20-14-5-3-4-12(16)7-14/h3-5,7-9,13H,2,6,10,17H2,1H3
InChIKeyNJGDOZYCPNYFOP-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine

1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine (PubChem CID 66071499) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
PubChem CID66071499
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSc2cccc(F)c2)nc1
InChIInChI=1S/C15H18FN3S/c1-2-13(17)6-11-8-18-15(19-9-11)10-20-14-5-3-4-12(16)7-14/h3-5,7-9,13H,2,6,10,17H2,1H3
InChIKeyNJGDOZYCPNYFOP-UHFFFAOYSA-N
XLogP3.19
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(4-bromophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine
CID 66055534
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
6-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66072317
1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine
CID 65137031
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
5-(2-aminobutyl)-N-ethyl-N-(3-fluorophenyl)pyridin-2-amine
CID 80637193
1-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]ethanamine
CID 66071693
1-[2-(2-methylpropyl)pyrimidin-5-yl]butan-2-amine
CID 62757730
1-[5-(3-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 112585182
(1R)-1-[4-(3-fluorophenyl)sulfanylphenyl]propan-1-amine
CID 113247636
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine (CID 66071499) is 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine is CCC(N)Cc1cnc(CSc2cccc(F)c2)nc1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
The InChIKey is NJGDOZYCPNYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-2-13(17)6-11-8-18-15(19-9-11)10-20-14-5-3-4-12(16)7-14/h3-5,7-9,13H,2,6,10,17H2,1H3.
What are the key properties of 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine?
1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine has a molecular weight of 291.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 66071499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).