8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione

C19H23ClN6O4 — CID 92956138

IUPAC8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
SMILESCC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H23ClN6O4/c1-11(2)30-10-14(27)9-26-15-16(25(3)19(29)23-17(15)28)22-18(26)24-21-8-12-4-6-13(20)7-5-12/h4-8,11,14,27H,9-10H2,1-3H3,(H,22,24)(H,23,28,29)/b21-8+/t14-/m0/s1
InChIKeyYIFUQBXNWARAPN-KLWSLPJISA-N
MW434.88 g/mol
LogP1.31
Rot. Bonds8

About 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione

8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione (PubChem CID 92956138) has the molecular formula C19H23ClN6O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
PubChem CID92956138
Molecular FormulaC19H23ClN6O4
Molecular Weight434.88 g/mol
Exact Mass434.15
IUPAC Name8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
SMILESCC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H23ClN6O4/c1-11(2)30-10-14(27)9-26-15-16(25(3)19(29)23-17(15)28)22-18(26)24-21-8-12-4-6-13(20)7-5-12/h4-8,11,14,27H,9-10H2,1-3H3,(H,22,24)(H,23,28,29)/b21-8+/t14-/m0/s1
InChIKeyYIFUQBXNWARAPN-KLWSLPJISA-N
XLogP1.31
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 93007767
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 6154628
8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 136747867
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 7367860
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3412935

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione (CID 92956138) is 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione is CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is YIFUQBXNWARAPN-KLWSLPJISA-N. The full InChI is InChI=1S/C19H23ClN6O4/c1-11(2)30-10-14(27)9-26-15-16(25(3)19(29)23-17(15)28)22-18(26)24-21-8-12-4-6-13(20)7-5-12/h4-8,11,14,27H,9-10H2,1-3H3,(H,22,24)(H,23,28,29)/b21-8+/t14-/m0/s1.
What are the key properties of 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 434.88 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 92956138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).