(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile

C16H19N5O4 — CID 136716172

IUPAC(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc([C@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C16H19N5O4/c1-9-5-14(22)19-16(18-9)21-20-11(8-17)10-6-12(23-2)15(25-4)13(7-10)24-3/h5-7,11,20H,1-4H3,(H2,18,19,21,22)/t11-/m0/s1
InChIKeyWGFRPDJDLIBSHF-NSHDSACASA-N
MW345.36 g/mol
LogP1.29
Rot. Bonds7

About (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile

(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 136716172) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID136716172
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc([C@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C16H19N5O4/c1-9-5-14(22)19-16(18-9)21-20-11(8-17)10-6-12(23-2)15(25-4)13(7-10)24-3/h5-7,11,20H,1-4H3,(H2,18,19,21,22)/t11-/m0/s1
InChIKeyWGFRPDJDLIBSHF-NSHDSACASA-N
XLogP1.29
TPSA121.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 136716172) is (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile is COc1cc([C@H](C#N)NNc2nc(C)cc(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is WGFRPDJDLIBSHF-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O4/c1-9-5-14(22)19-16(18-9)21-20-11(8-17)10-6-12(23-2)15(25-4)13(7-10)24-3/h5-7,11,20H,1-4H3,(H2,18,19,21,22)/t11-/m0/s1.
What are the key properties of (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile?
(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 345.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 136716172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).