3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

C24H25ClN8O2 — CID 174035478

IUPAC3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(Cl)c(C(/C=N/Cc2cccn(CC(C)(C)O)c2=O)=NN)n1
InChIInChI=1S/C24H25ClN8O2/c1-14-15(10-26)6-4-8-17(14)22-30-20(19(25)21(27)31-22)18(32-28)12-29-11-16-7-5-9-33(23(16)34)13-24(2,3)35/h4-9,12,35H,11,13,28H2,1-3H3,(H2,27,30,31)/b29-12+,32-18?
InChIKeyZGUUWOQDINRTHY-YGOQXWKZSA-N
MW492.97 g/mol
LogP2.43
Rot. Bonds7

About 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 174035478) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID174035478
Molecular FormulaC24H25ClN8O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Name3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(Cl)c(C(/C=N/Cc2cccn(CC(C)(C)O)c2=O)=NN)n1
InChIInChI=1S/C24H25ClN8O2/c1-14-15(10-26)6-4-8-17(14)22-30-20(19(25)21(27)31-22)18(32-28)12-29-11-16-7-5-9-33(23(16)34)13-24(2,3)35/h4-9,12,35H,11,13,28H2,1-3H3,(H2,27,30,31)/b29-12+,32-18?
InChIKeyZGUUWOQDINRTHY-YGOQXWKZSA-N
XLogP2.43
TPSA168.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035508
3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 174035506
3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035493
3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 170174638
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355
3-[4-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
3-[2-(5-chloro-6-oxo-1-propan-2-yl-3-pyridinyl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
CID 154656600
(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 157397619
1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 67130139
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 174035478) is 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(Cl)c(C(/C=N/Cc2cccn(CC(C)(C)O)c2=O)=NN)n1.
What is the InChIKey of 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is ZGUUWOQDINRTHY-YGOQXWKZSA-N. The full InChI is InChI=1S/C24H25ClN8O2/c1-14-15(10-26)6-4-8-17(14)22-30-20(19(25)21(27)31-22)18(32-28)12-29-11-16-7-5-9-33(23(16)34)13-24(2,3)35/h4-9,12,35H,11,13,28H2,1-3H3,(H2,27,30,31)/b29-12+,32-18?.
What are the key properties of 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 492.97 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 174035478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).