5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol

C19H13ClFN7O3 — CID 170312498

IUPAC5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1cc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc(O)c1O
InChIInChI=1S/C19H13ClFN7O3/c20-11-5-10(1-2-12(11)21)27-18-15-16(23-7-24-18)19(25-8-22-15)28-26-6-9-3-13(29)17(31)14(30)4-9/h1-8,29-31H,(H,22,25,28)(H,23,24,27)/b26-6+
InChIKeySMBVRFISWAGJQE-GOTRBWPWSA-N
MW441.81 g/mol
LogP3.52
Rot. Bonds5

About 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol

5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol (PubChem CID 170312498) has the molecular formula C19H13ClFN7O3 and a molecular weight of 441.81 g/mol. Its IUPAC name is 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol
PubChem CID170312498
Molecular FormulaC19H13ClFN7O3
Molecular Weight441.81 g/mol
Exact Mass441.08
IUPAC Name5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1cc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc(O)c1O
InChIInChI=1S/C19H13ClFN7O3/c20-11-5-10(1-2-12(11)21)27-18-15-16(23-7-24-18)19(25-8-22-15)28-26-6-9-3-13(29)17(31)14(30)4-9/h1-8,29-31H,(H,22,25,28)(H,23,24,27)/b26-6+
InChIKeySMBVRFISWAGJQE-GOTRBWPWSA-N
XLogP3.52
TPSA148.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.81
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 169260201
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
4-N-(3-chloro-4-fluorophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754783
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-(3-chloro-4-fluoroanilino)-6-[2-(difluoromethoxy)ethoxy]quinazolin-7-ol
CID 137150071
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol (CID 170312498) is 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol is Oc1cc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc(O)c1O.
What is the InChIKey of 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The InChIKey is SMBVRFISWAGJQE-GOTRBWPWSA-N. The full InChI is InChI=1S/C19H13ClFN7O3/c20-11-5-10(1-2-12(11)21)27-18-15-16(23-7-24-18)19(25-8-22-15)28-26-6-9-3-13(29)17(31)14(30)4-9/h1-8,29-31H,(H,22,25,28)(H,23,24,27)/b26-6+.
What are the key properties of 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol?
5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol has a molecular weight of 441.81 g/mol, XLogP of 3.52, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 170312498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).