2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H15N5OS — CID 135927964

IUPAC2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N5OS/c1-22(2)8-14-20-15-12-5-10(11-6-18-9-19-7-11)3-4-13(12)24-16(15)17(23)21-14/h3-7,9H,8H2,1-2H3,(H,20,21,23)
InChIKeyRRHKBGWLQRCEFH-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.66
Rot. Bonds3

About 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927964) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927964
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N5OS/c1-22(2)8-14-20-15-12-5-10(11-6-18-9-19-7-11)3-4-13(12)24-16(15)17(23)21-14/h3-7,9H,8H2,1-2H3,(H,20,21,23)
InChIKeyRRHKBGWLQRCEFH-UHFFFAOYSA-N
XLogP2.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927964) is 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is RRHKBGWLQRCEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-22(2)8-14-20-15-12-5-10(11-6-18-9-19-7-11)3-4-13(12)24-16(15)17(23)21-14/h3-7,9H,8H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 337.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-pyrimidin-5-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).