2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one

C23H24N4OS — CID 145045164

IUPAC2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one
SMILESCc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCC(=O)N4)cc3C)n2)cc1
InChIInChI=1S/C23H24N4OS/c1-14-4-6-17(7-5-14)20-13-29-22(25-20)12-18-10-16(3)19(11-15(18)2)26-23-24-9-8-21(28)27-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyWAGHKSXWYUKOBE-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.61
Rot. Bonds4

About 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one

2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 145045164) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID145045164
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one
SMILESCc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCC(=O)N4)cc3C)n2)cc1
InChIInChI=1S/C23H24N4OS/c1-14-4-6-17(7-5-14)20-13-29-22(25-20)12-18-10-16(3)19(11-15(18)2)26-23-24-9-8-21(28)27-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyWAGHKSXWYUKOBE-UHFFFAOYSA-N
XLogP4.61
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one (CID 145045164) is 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one is Cc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCC(=O)N4)cc3C)n2)cc1.
What is the InChIKey of 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is WAGHKSXWYUKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-14-4-6-17(7-5-14)20-13-29-22(25-20)12-18-10-16(3)19(11-15(18)2)26-23-24-9-8-21(28)27-23/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one?
2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 404.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]anilino]-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 145045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).