3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile

C21H20N6O — CID 59387151

IUPAC3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C21H20N6O/c1-21(16-6-4-5-13(9-16)11-22)18(19(28)26(2)20(23)25-21)14-7-8-17-15(10-14)12-24-27(17)3/h4-10,12,18H,1-3H3,(H2,23,25)/t18-,21+/m0/s1
InChIKeyQFBSLLDYZGVIFQ-GHTZIAJQSA-N
MW372.43 g/mol
LogP2.23
Rot. Bonds2

About 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile

3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 59387151) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile
PubChem CID59387151
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cccc(C#N)c2)N=C1N
InChIInChI=1S/C21H20N6O/c1-21(16-6-4-5-13(9-16)11-22)18(19(28)26(2)20(23)25-21)14-7-8-17-15(10-14)12-24-27(17)3/h4-10,12,18H,1-3H3,(H2,23,25)/t18-,21+/m0/s1
InChIKeyQFBSLLDYZGVIFQ-GHTZIAJQSA-N
XLogP2.23
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile (CID 59387151) is 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile is CN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cccc(C#N)c2)N=C1N.
What is the InChIKey of 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is QFBSLLDYZGVIFQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H20N6O/c1-21(16-6-4-5-13(9-16)11-22)18(19(28)26(2)20(23)25-21)14-7-8-17-15(10-14)12-24-27(17)3/h4-10,12,18H,1-3H3,(H2,23,25)/t18-,21+/m0/s1.
What are the key properties of 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59387151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).