N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine

C15H18FN3S — CID 66065134

IUPACN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C15H18FN3S/c1-2-7-17-8-12-9-18-15(19-10-12)11-20-14-5-3-13(16)4-6-14/h3-6,9-10,17H,2,7-8,11H2,1H3
InChIKeyPCZNYAUPGQHJRW-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.41
Rot. Bonds7

About N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine

N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 66065134) 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-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID66065134
Molecular FormulaC15H18FN3S
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C15H18FN3S/c1-2-7-17-8-12-9-18-15(19-10-12)11-20-14-5-3-13(16)4-6-14/h3-6,9-10,17H,2,7-8,11H2,1H3
InChIKeyPCZNYAUPGQHJRW-UHFFFAOYSA-N
XLogP3.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine (CID 66065134) is N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(CSc2ccc(F)cc2)nc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is PCZNYAUPGQHJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-2-7-17-8-12-9-18-15(19-10-12)11-20-14-5-3-13(16)4-6-14/h3-6,9-10,17H,2,7-8,11H2,1H3.
What are the key properties of N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 291.40 g/mol, XLogP of 3.41, 7 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-1-amine is sourced from PubChem (CID 66065134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).