(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H17N3O3S — CID 11580969

IUPAC(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc4c(c3)OCO4)cs2)N=C1N
InChIInChI=1S/C17H17N3O3S/c1-17(7-15(21)20(2)16(18)19-17)14-6-11(8-24-14)10-3-4-12-13(5-10)23-9-22-12/h3-6,8H,7,9H2,1-2H3,(H2,18,19)/t17-/m0/s1
InChIKeyIZOBDVYOZUJPLG-KRWDZBQOSA-N
MW343.41 g/mol
LogP2.54
Rot. Bonds2

About (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 11580969) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID11580969
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc4c(c3)OCO4)cs2)N=C1N
InChIInChI=1S/C17H17N3O3S/c1-17(7-15(21)20(2)16(18)19-17)14-6-11(8-24-14)10-3-4-12-13(5-10)23-9-22-12/h3-6,8H,7,9H2,1-2H3,(H2,18,19)/t17-/m0/s1
InChIKeyIZOBDVYOZUJPLG-KRWDZBQOSA-N
XLogP2.54
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 11580969) is (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccc4c(c3)OCO4)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is IZOBDVYOZUJPLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-17(7-15(21)20(2)16(18)19-17)14-6-11(8-24-14)10-3-4-12-13(5-10)23-9-22-12/h3-6,8H,7,9H2,1-2H3,(H2,18,19)/t17-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 11580969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).