2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C20H22N4OS — CID 136778990

IUPAC2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4OS/c1-14(2)26-13-18-12-19(25)24-20(23-18)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,14,21H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyKGBWUOBIZKPUHG-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.90
Rot. Bonds7

About 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136778990) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136778990
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N4OS/c1-14(2)26-13-18-12-19(25)24-20(23-18)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,14,21H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyKGBWUOBIZKPUHG-UHFFFAOYSA-N
XLogP4.90
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778818
4-(propan-2-ylsulfanylmethyl)-2-[4-(propylsulfanylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683757
2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779692
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
2-(4-anilinoanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136778987
2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779023
2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779075
2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135420404

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136778990) is 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1cc(=O)[nH]c(Nc2ccc(Nc3ccccc3)cc2)n1.
What is the InChIKey of 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is KGBWUOBIZKPUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14(2)26-13-18-12-19(25)24-20(23-18)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,14,21H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 366.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136778990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).