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

C18H17N5O2 — CID 89247939

IUPAC3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
SMILESCN1C(=O)[C@H](O)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C18H17N5O2/c1-18(15(24)16(25)23(2)17(20)22-18)13-6-7-21-14(9-13)12-5-3-4-11(8-12)10-19/h3-9,15,24H,1-2H3,(H2,20,22)/t15-,18+/m0/s1
InChIKeyJMNLTHLIYZDHDD-MAUKXSAKSA-N
MW335.37 g/mol
LogP0.98
Rot. Bonds2

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

3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile (PubChem CID 89247939) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
PubChem CID89247939
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
SMILESCN1C(=O)[C@H](O)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C18H17N5O2/c1-18(15(24)16(25)23(2)17(20)22-18)13-6-7-21-14(9-13)12-5-3-4-11(8-12)10-19/h3-9,15,24H,1-2H3,(H2,20,22)/t15-,18+/m0/s1
InChIKeyJMNLTHLIYZDHDD-MAUKXSAKSA-N
XLogP0.98
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile (CID 89247939) is 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile is CN1C(=O)[C@H](O)[C@@](C)(c2ccnc(-c3cccc(C#N)c3)c2)N=C1N.
What is the InChIKey of 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile?
The InChIKey is JMNLTHLIYZDHDD-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-18(15(24)16(25)23(2)17(20)22-18)13-6-7-21-14(9-13)12-5-3-4-11(8-12)10-19/h3-9,15,24H,1-2H3,(H2,20,22)/t15-,18+/m0/s1.
What are the key properties of 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile?
3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 89247939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).