2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C19H19N5O3S — CID 136603347

IUPAC2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3cc(-c4cn[nH]c4C)sc3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C19H19N5O3S/c1-10-12(8-21-24-10)16-7-14-18(28-16)19(25)23-17(22-14)9-20-13-5-4-11(26-2)6-15(13)27-3/h4-8,20H,9H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyRCEFQPCBFHESIX-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.31
Rot. Bonds6

About 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603347) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603347
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(NCc2nc3cc(-c4cn[nH]c4C)sc3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C19H19N5O3S/c1-10-12(8-21-24-10)16-7-14-18(28-16)19(25)23-17(22-14)9-20-13-5-4-11(26-2)6-15(13)27-3/h4-8,20H,9H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyRCEFQPCBFHESIX-UHFFFAOYSA-N
XLogP3.31
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603347) is 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(NCc2nc3cc(-c4cn[nH]c4C)sc3c(=O)[nH]2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RCEFQPCBFHESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-10-12(8-21-24-10)16-7-14-18(28-16)19(25)23-17(22-14)9-20-13-5-4-11(26-2)6-15(13)27-3/h4-8,20H,9H2,1-3H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 397.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyanilino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).