N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine

C15H18FN3S — CID 66065135

IUPACN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C15H18FN3S/c1-11(2)17-7-12-8-18-15(19-9-12)10-20-14-5-3-13(16)4-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3
InChIKeyYJJDRCPMKOLJMM-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.41
Rot. Bonds6

About N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine

N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 66065135) has the molecular formula C15H18FN3S and a molecular weight of 291.40 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID66065135
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C15H18FN3S/c1-11(2)17-7-12-8-18-15(19-9-12)10-20-14-5-3-13(16)4-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3
InChIKeyYJJDRCPMKOLJMM-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
CID 66065134
N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
CID 66097192
1-[2-[(4-fluorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66065530
N-[(2-propylpyrimidin-5-yl)methyl]propan-2-amine
CID 62756774
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592
N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 113384866
N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 66065230
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347106
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
N-[(2-propan-2-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 62757867
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66065335

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine (CID 66065135) is N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine is CC(C)NCc1cnc(CSc2ccc(F)cc2)nc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is YJJDRCPMKOLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-11(2)17-7-12-8-18-15(19-9-12)10-20-14-5-3-13(16)4-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3.
What are the key properties of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 291.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 66065135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).