8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide

C19H18N4O2S — CID 122647726

IUPAC8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(N)=O)cc4c3c2)N=C1N
InChIInChI=1S/C19H18N4O2S/c1-19(9-16(24)23(2)18(21)22-19)11-4-6-15-13(8-11)12-7-10(17(20)25)3-5-14(12)26-15/h3-8H,9H2,1-2H3,(H2,20,25)(H2,21,22)/t19-/m0/s1
InChIKeyROBXYRZNCQLYQR-IBGZPJMESA-N
MW366.45 g/mol
LogP2.55
Rot. Bonds2

About 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide

8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide (PubChem CID 122647726) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide.

Molecular Properties

Compound Name8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide
PubChem CID122647726
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(N)=O)cc4c3c2)N=C1N
InChIInChI=1S/C19H18N4O2S/c1-19(9-16(24)23(2)18(21)22-19)11-4-6-15-13(8-11)12-7-10(17(20)25)3-5-14(12)26-15/h3-8H,9H2,1-2H3,(H2,20,25)(H2,21,22)/t19-/m0/s1
InChIKeyROBXYRZNCQLYQR-IBGZPJMESA-N
XLogP2.55
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide?
The IUPAC name of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide (CID 122647726) is 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide.
What is the SMILES notation for 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide?
The canonical SMILES for 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(N)=O)cc4c3c2)N=C1N.
What is the InChIKey of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide?
The InChIKey is ROBXYRZNCQLYQR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-19(9-16(24)23(2)18(21)22-19)11-4-6-15-13(8-11)12-7-10(17(20)25)3-5-14(12)26-15/h3-8H,9H2,1-2H3,(H2,20,25)(H2,21,22)/t19-/m0/s1.
What are the key properties of 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide?
8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]dibenzothiophene-2-carboxamide is sourced from PubChem (CID 122647726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).