6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C18H23N3OS — CID 83953335

IUPAC6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H23N3OS/c1-2-5-16-15(17(22)20-18(23)19-16)12-13-6-8-14(9-7-13)21-10-3-4-11-21/h6-9H,2-5,10-12H2,1H3,(H2,19,20,22,23)
InChIKeyKDRFKWMFZBAAQY-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.58
Rot. Bonds5

About 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83953335) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83953335
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H23N3OS/c1-2-5-16-15(17(22)20-18(23)19-16)12-13-6-8-14(9-7-13)21-10-3-4-11-21/h6-9H,2-5,10-12H2,1H3,(H2,19,20,22,23)
InChIKeyKDRFKWMFZBAAQY-UHFFFAOYSA-N
XLogP3.58
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950685
5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83950328
5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952905
5-[(4-ethylphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 46706312
1-(4-pentylphenyl)pyrrolidine
CID 168512151
2-propyl-6-[(4-pyrrolidin-1-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919272
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
6-ethyl-5-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 112720693
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135624606
5,6-dipropyl-1H-pyrimidine-2,4-dione
CID 154112220
4-phenyl-2-(4-phenylpiperazin-1-yl)-5-propyl-1H-pyrimidin-6-one
CID 135644964
1-phenyl-4-(4-propylphenyl)piperazine
CID 141108902

Frequently Asked Questions

What is the IUPAC name of 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 83953335) is 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KDRFKWMFZBAAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-2-5-16-15(17(22)20-18(23)19-16)12-13-6-8-14(9-7-13)21-10-3-4-11-21/h6-9H,2-5,10-12H2,1H3,(H2,19,20,22,23).
What are the key properties of 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 329.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83953335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).