2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H27N5O2S — CID 110498198

IUPAC2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)c3sc4nc(CN(C)C)[nH]c(=O)c4c3C)CC2)c1
InChIInChI=1S/C22H27N5O2S/c1-14-6-5-7-16(12-14)26-8-10-27(11-9-26)22(29)19-15(2)18-20(28)23-17(13-25(3)4)24-21(18)30-19/h5-7,12H,8-11,13H2,1-4H3,(H,23,24,28)
InChIKeyPPLRXLMQKFBWRA-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.63
Rot. Bonds4

About 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 110498198) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID110498198
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)c3sc4nc(CN(C)C)[nH]c(=O)c4c3C)CC2)c1
InChIInChI=1S/C22H27N5O2S/c1-14-6-5-7-16(12-14)26-8-10-27(11-9-26)22(29)19-15(2)18-20(28)23-17(13-25(3)4)24-21(18)30-19/h5-7,12H,8-11,13H2,1-4H3,(H,23,24,28)
InChIKeyPPLRXLMQKFBWRA-UHFFFAOYSA-N
XLogP2.63
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
CID 110498204
2-[(dimethylamino)methyl]-6-(3,5-dimethylpiperidine-1-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498202
tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
CID 110498255
2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24625264
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4991094
[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 33476207
[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3494830
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 110498198) is 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cccc(N2CCN(C(=O)c3sc4nc(CN(C)C)[nH]c(=O)c4c3C)CC2)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PPLRXLMQKFBWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-6-5-7-16(12-14)26-8-10-27(11-9-26)22(29)19-15(2)18-20(28)23-17(13-25(3)4)24-21(18)30-19/h5-7,12H,8-11,13H2,1-4H3,(H,23,24,28).
What are the key properties of 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.56 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110498198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).