4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride

C28H15Br2Cl4N10O2P — CID 158361801

IUPAC4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride
SMILESN#Cc1ccc(Nc2nc(Cl)c3cncc(Br)c3n2)cc1.N#Cc1ccc(Nc2nc3c(Br)cncc3c(=O)[nH]2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H7BrClN5.C14H8BrN5O.Cl3OP/c15-11-7-18-6-10-12(11)20-14(21-13(10)16)19-9-3-1-8(5-17)2-4-9;15-11-7-17-6-10-12(11)19-14(20-13(10)21)18-9-3-1-8(5-16)2-4-9;1-5(2,3)4/h1-4,6-7H,(H,19,20,21);1-4,6-7H,(H2,18,19,20,21);
InChIKeyGTOGEGBCLNTPND-UHFFFAOYSA-N
MW856.09 g/mol
LogP9.56
Rot. Bonds4

About 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride

4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride (PubChem CID 158361801) has the molecular formula C28H15Br2Cl4N10O2P and a molecular weight of 856.09 g/mol. Its IUPAC name is 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride.

Molecular Properties

Compound Name4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride
PubChem CID158361801
Molecular FormulaC28H15Br2Cl4N10O2P
Molecular Weight856.09 g/mol
Exact Mass851.82
IUPAC Name4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride
SMILESN#Cc1ccc(Nc2nc(Cl)c3cncc(Br)c3n2)cc1.N#Cc1ccc(Nc2nc3c(Br)cncc3c(=O)[nH]2)cc1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C14H7BrClN5.C14H8BrN5O.Cl3OP/c15-11-7-18-6-10-12(11)20-14(21-13(10)16)19-9-3-1-8(5-17)2-4-9;15-11-7-17-6-10-12(11)19-14(20-13(10)21)18-9-3-1-8(5-16)2-4-9;1-5(2,3)4/h1-4,6-7H,(H,19,20,21);1-4,6-7H,(H2,18,19,20,21);
InChIKeyGTOGEGBCLNTPND-UHFFFAOYSA-N
XLogP9.56
TPSA186.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.09
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride?
The IUPAC name of 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride (CID 158361801) is 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride.
What is the SMILES notation for 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride?
The canonical SMILES for 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride is N#Cc1ccc(Nc2nc(Cl)c3cncc(Br)c3n2)cc1.N#Cc1ccc(Nc2nc3c(Br)cncc3c(=O)[nH]2)cc1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride?
The InChIKey is GTOGEGBCLNTPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN5.C14H8BrN5O.Cl3OP/c15-11-7-18-6-10-12(11)20-14(21-13(10)16)19-9-3-1-8(5-17)2-4-9;15-11-7-17-6-10-12(11)19-14(20-13(10)21)18-9-3-1-8(5-16)2-4-9;1-5(2,3)4/h1-4,6-7H,(H,19,20,21);1-4,6-7H,(H2,18,19,20,21);.
What are the key properties of 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride?
4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride has a molecular weight of 856.09 g/mol, XLogP of 9.56, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-4-chloropyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[(8-bromo-4-oxo-3H-pyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;phosphoryl trichloride is sourced from PubChem (CID 158361801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).