3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one

C20H18N4O2S — CID 71191048

IUPAC3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(-c2ccc3occc3c2)c(=O)c1Sc1cc(N(C)C)ccn1
InChIInChI=1S/C20H18N4O2S/c1-13-19(27-18-11-15(23(2)3)6-8-21-18)20(25)24(12-22-13)16-4-5-17-14(10-16)7-9-26-17/h4-12H,1-3H3
InChIKeyDXYQKQVTCFEHAK-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.90
Rot. Bonds4

About 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one

3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one (PubChem CID 71191048) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
PubChem CID71191048
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(-c2ccc3occc3c2)c(=O)c1Sc1cc(N(C)C)ccn1
InChIInChI=1S/C20H18N4O2S/c1-13-19(27-18-11-15(23(2)3)6-8-21-18)20(25)24(12-22-13)16-4-5-17-14(10-16)7-9-26-17/h4-12H,1-3H3
InChIKeyDXYQKQVTCFEHAK-UHFFFAOYSA-N
XLogP3.90
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one (CID 71191048) is 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one is Cc1ncn(-c2ccc3occc3c2)c(=O)c1Sc1cc(N(C)C)ccn1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The InChIKey is DXYQKQVTCFEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-19(27-18-11-15(23(2)3)6-8-21-18)20(25)24(12-22-13)16-4-5-17-14(10-16)7-9-26-17/h4-12H,1-3H3.
What are the key properties of 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-5-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 71191048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).