2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one

C27H24N4O2S — CID 170646779

IUPAC2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
SMILESCOc1c(-c2nc3ccccc3s2)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C27H24N4O2S/c1-30(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(33-3)26(32)31(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23H,1-3H3
InChIKeyVLIYQJVYMRBLLE-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.29
Rot. Bonds6

About 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one

2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one (PubChem CID 170646779) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
PubChem CID170646779
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one
SMILESCOc1c(-c2nc3ccccc3s2)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C27H24N4O2S/c1-30(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(33-3)26(32)31(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23H,1-3H3
InChIKeyVLIYQJVYMRBLLE-UHFFFAOYSA-N
XLogP5.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one (CID 170646779) is 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one is COc1c(-c2nc3ccccc3s2)nc(N(C)C(c2ccccc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one?
The InChIKey is VLIYQJVYMRBLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-30(23(18-12-6-4-7-13-18)19-14-8-5-9-15-19)27-29-22(24(33-3)26(32)31(27)2)25-28-20-16-10-11-17-21(20)34-25/h4-17,23H,1-3H3.
What are the key properties of 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one?
2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one has a molecular weight of 468.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(methyl)amino]-6-(1,3-benzothiazol-2-yl)-5-methoxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 170646779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).