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

C18H19N5OS — CID 25004647

IUPAC(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3scc(-c4cnn(C)c4)c3c2)N=C1N
InChIInChI=1S/C18H19N5OS/c1-18(7-16(24)23(3)17(19)21-18)12-4-5-15-13(6-12)14(10-25-15)11-8-20-22(2)9-11/h4-6,8-10H,7H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChIKeyQNONBXGDKXYUKO-SFHVURJKSA-N
MW353.45 g/mol
LogP2.69
Rot. Bonds2

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

(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one (PubChem CID 25004647) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
PubChem CID25004647
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3scc(-c4cnn(C)c4)c3c2)N=C1N
InChIInChI=1S/C18H19N5OS/c1-18(7-16(24)23(3)17(19)21-18)12-4-5-15-13(6-12)14(10-25-15)11-8-20-22(2)9-11/h4-6,8-10H,7H2,1-3H3,(H2,19,21)/t18-/m0/s1
InChIKeyQNONBXGDKXYUKO-SFHVURJKSA-N
XLogP2.69
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one (CID 25004647) is (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3scc(-c4cnn(C)c4)c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
The InChIKey is QNONBXGDKXYUKO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-18(7-16(24)23(3)17(19)21-18)12-4-5-15-13(6-12)14(10-25-15)11-8-20-22(2)9-11/h4-6,8-10H,7H2,1-3H3,(H2,19,21)/t18-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 25004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).