4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one

C23H25N5O2S — CID 137314964

IUPAC4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one
SMILESCN(C)C(CNc1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1)Cc1cc[nH]c(=O)c1
InChIInChI=1S/C23H25N5O2S/c1-28(2)18(9-15-7-8-24-21(29)10-15)14-25-23-26-17(13-22(30)27-23)12-19-11-16-5-3-4-6-20(16)31-19/h3-8,10-11,13,18H,9,12,14H2,1-2H3,(H,24,29)(H2,25,26,27,30)
InChIKeyVOZRMRJCMHQDEV-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.85
Rot. Bonds8

About 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one

4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one (PubChem CID 137314964) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one
PubChem CID137314964
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one
SMILESCN(C)C(CNc1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1)Cc1cc[nH]c(=O)c1
InChIInChI=1S/C23H25N5O2S/c1-28(2)18(9-15-7-8-24-21(29)10-15)14-25-23-26-17(13-22(30)27-23)12-19-11-16-5-3-4-6-20(16)31-19/h3-8,10-11,13,18H,9,12,14H2,1-2H3,(H,24,29)(H2,25,26,27,30)
InChIKeyVOZRMRJCMHQDEV-UHFFFAOYSA-N
XLogP2.85
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[[(2R)-2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146512789
4-benzyl-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 146512786
4-(1-benzothiophen-2-ylmethyl)-2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-1H-pyrimidin-6-one
CID 137315007
4-[(2-chloro-3-pyridinyl)methyl]-2-[[2-(dimethylamino)-3-phenylpropyl]amino]-1H-pyrimidin-6-one
CID 137314954
2-[[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 146513122
2-[[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]amino]-4-(naphthalen-2-ylmethyl)-1H-pyrimidin-6-one
CID 137314963
2-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene
CID 23543361
4-(1-benzothiophen-2-ylmethyl)-3-methyl-1H-pyridazin-6-one
CID 87056665
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107
N'-(1-benzothiophen-2-ylmethyl)-N-methylacetohydrazide
CID 171823190
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one (CID 137314964) is 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one is CN(C)C(CNc1nc(Cc2cc3ccccc3s2)cc(=O)[nH]1)Cc1cc[nH]c(=O)c1.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one?
The InChIKey is VOZRMRJCMHQDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-28(2)18(9-15-7-8-24-21(29)10-15)14-25-23-26-17(13-22(30)27-23)12-19-11-16-5-3-4-6-20(16)31-19/h3-8,10-11,13,18H,9,12,14H2,1-2H3,(H,24,29)(H2,25,26,27,30).
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one?
4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one has a molecular weight of 435.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-2-[[2-(dimethylamino)-3-(2-oxo-1H-pyridin-4-yl)propyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137314964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).