2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C14H17N3OS — CID 135933599

IUPAC2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2N)n1
InChIInChI=1S/C14H17N3OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9,15H2,1H3,(H,16,17,18)
InChIKeyRPNMGBWBXOGNSM-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.60
Rot. Bonds5

About 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135933599) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135933599
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccc2N)n1
InChIInChI=1S/C14H17N3OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9,15H2,1H3,(H,16,17,18)
InChIKeyRPNMGBWBXOGNSM-UHFFFAOYSA-N
XLogP2.60
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-2-bromophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136729336
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135435235
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135767562
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
3-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 136985211
ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
CID 135985982
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135447079
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136857296

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135933599) is 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2ccccc2N)n1.
What is the InChIKey of 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is RPNMGBWBXOGNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9,15H2,1H3,(H,16,17,18).
What are the key properties of 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 275.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).