8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C25H19ClN8O4 — CID 154734890

IUPAC8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(C=NN=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C25H19ClN8O4/c1-31-20(16-6-4-3-5-7-16)19(33-21-22(29-24(31)33)32(2)25(36)30-23(21)35)14-28-27-13-17(26)12-15-8-10-18(11-9-15)34(37)38/h3-14H,1-2H3,(H,30,35,36)
InChIKeyUVKBGNICLQJBCF-UHFFFAOYSA-N
MW530.93 g/mol
LogP3.47
Rot. Bonds6

About 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 154734890) has the molecular formula C25H19ClN8O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID154734890
Molecular FormulaC25H19ClN8O4
Molecular Weight530.93 g/mol
Exact Mass530.12
IUPAC Name8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(C=NN=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C25H19ClN8O4/c1-31-20(16-6-4-3-5-7-16)19(33-21-22(29-24(31)33)32(2)25(36)30-23(21)35)14-28-27-13-17(26)12-15-8-10-18(11-9-15)34(37)38/h3-14H,1-2H3,(H,30,35,36)
InChIKeyUVKBGNICLQJBCF-UHFFFAOYSA-N
XLogP3.47
TPSA144.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
8-Butyl-1-Methyl-7-(2-Methylphenyl)-1h-Imidazo[2,1-F]purine-2,4(3h,8h)-Dione
CID 71546969
8-(1H-imidazol-1-yl)-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1337495
1-Benzyl-7-phenyl-3-propyl-1H,8H-imidazo[2,1-f]purine-2,4-dione
CID 11452333
1-Benzyl-7-(4-fluoro-phenyl)-3-propyl-1H,8H-imidazo[2,1-f]purine-2,4-dione
CID 11475577
1,3-Dipropyl-7-phenyl-1H,8H-imidazo[2,1-f]purine-2,4-dione
CID 11494063
1,3-Dimethyl-7,8-diphenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 632880
1,3-Dimethyl-8-(4-methylphenyl)-7-PH-1H-imidazo(2,1-F)purine-2,4(3H,8H)-dione
CID 1038425
8-{[2-(Dimethylamino)ethyl]amino}-3-methyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1423096
3-methyl-8-(4-methylpiperazin-1-yl)-7-(4-nitrobenzyl)-1H-purine-2,6(3H,7H)-dione
CID 1115637
3-Benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 3442864
3-Butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767

Frequently Asked Questions

What is the IUPAC name of 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 154734890) is 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(-c2ccccc2)c(C=NN=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UVKBGNICLQJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8O4/c1-31-20(16-6-4-3-5-7-16)19(33-21-22(29-24(31)33)32(2)25(36)30-23(21)35)14-28-27-13-17(26)12-15-8-10-18(11-9-15)34(37)38/h3-14H,1-2H3,(H,30,35,36).
What are the key properties of 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 530.93 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 154734890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).