2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C16H21N3OS — CID 136886237

IUPAC2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(C(N)CC)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-3-5-12-10-15(20)19-16(18-12)21-13-8-6-11(7-9-13)14(17)4-2/h6-10,14H,3-5,17H2,1-2H3,(H,18,19,20)
InChIKeyGGVQWYUBRZIKIV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136886237) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136886237
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2ccc(C(N)CC)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-3-5-12-10-15(20)19-16(18-12)21-13-8-6-11(7-9-13)14(17)4-2/h6-10,14H,3-5,17H2,1-2H3,(H,18,19,20)
InChIKeyGGVQWYUBRZIKIV-UHFFFAOYSA-N
XLogP3.28
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-2-(4-fluorophenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136857296
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
2-[[3-(2-aminopropyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136794755
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136967848
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574661
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136886237) is 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2ccc(C(N)CC)cc2)n1.
What is the InChIKey of 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is GGVQWYUBRZIKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-5-12-10-15(20)19-16(18-12)21-13-8-6-11(7-9-13)14(17)4-2/h6-10,14H,3-5,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 303.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136886237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).