4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one

C25H28N4O2S — CID 137315007

IUPAC4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1
InChIInChI=1S/C25H28N4O2S/c1-28(2)20(12-17-8-10-21(30)11-9-17)16-29(3)25-26-19(15-24(31)27-25)14-22-13-18-6-4-5-7-23(18)32-22/h4-11,13,15,20,30H,12,14,16H2,1-3H3,(H,26,27,31)/t20-/m0/s1
InChIKeyNMQJLAUMEJCVIL-FQEVSTJZSA-N
MW448.59 g/mol
LogP3.89
Rot. Bonds8

About 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one

4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one (PubChem CID 137315007) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one
PubChem CID137315007
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1
InChIInChI=1S/C25H28N4O2S/c1-28(2)20(12-17-8-10-21(30)11-9-17)16-29(3)25-26-19(15-24(31)27-25)14-22-13-18-6-4-5-7-23(18)32-22/h4-11,13,15,20,30H,12,14,16H2,1-3H3,(H,26,27,31)/t20-/m0/s1
InChIKeyNMQJLAUMEJCVIL-FQEVSTJZSA-N
XLogP3.89
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one (CID 137315007) is 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one is CN(C[C@H](Cc1ccc(O)cc1)N(C)C)c1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one?
The InChIKey is NMQJLAUMEJCVIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28(2)20(12-17-8-10-21(30)11-9-17)16-29(3)25-26-19(15-24(31)27-25)14-22-13-18-6-4-5-7-23(18)32-22/h4-11,13,15,20,30H,12,14,16H2,1-3H3,(H,26,27,31)/t20-/m0/s1.
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one?
4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one has a molecular weight of 448.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137315007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).