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

C19H18N6OS — CID 59386959

IUPAC5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C19H18N6OS/c1-19(15-7-5-13(9-20)27-15)16(17(26)24(2)18(21)23-19)11-4-6-14-12(8-11)10-22-25(14)3/h4-8,10,16H,1-3H3,(H2,21,23)/t16-,19+/m0/s1
InChIKeyCDJQYBZOQDFSSS-QFBILLFUSA-N
MW378.46 g/mol
LogP2.29
Rot. Bonds2

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

5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 59386959) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID59386959
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N
InChIInChI=1S/C19H18N6OS/c1-19(15-7-5-13(9-20)27-15)16(17(26)24(2)18(21)23-19)11-4-6-14-12(8-11)10-22-25(14)3/h4-8,10,16H,1-3H3,(H2,21,23)/t16-,19+/m0/s1
InChIKeyCDJQYBZOQDFSSS-QFBILLFUSA-N
XLogP2.29
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile (CID 59386959) is 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is CN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.
What is the InChIKey of 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is CDJQYBZOQDFSSS-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-19(15-7-5-13(9-20)27-15)16(17(26)24(2)18(21)23-19)11-4-6-14-12(8-11)10-22-25(14)3/h4-8,10,16H,1-3H3,(H2,21,23)/t16-,19+/m0/s1.
What are the key properties of 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile?
5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 59386959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).