(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one

C21H19Cl2N5O — CID 5476286

IUPAC(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(CNc2ccc(/C=C/C(=O)CCl)cc2)n1
InChIInChI=1S/C21H19Cl2N5O/c22-11-17(29)10-3-13-1-8-16(9-2-13)26-12-18-19(20(24)28-21(25)27-18)14-4-6-15(23)7-5-14/h1-10,26H,11-12H2,(H4,24,25,27,28)/b10-3+
InChIKeyDLPUANAHXVGOAT-XCVCLJGOSA-N
MW428.32 g/mol
LogP4.39
Rot. Bonds7

About (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one

(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one (PubChem CID 5476286) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one
PubChem CID5476286
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(CNc2ccc(/C=C/C(=O)CCl)cc2)n1
InChIInChI=1S/C21H19Cl2N5O/c22-11-17(29)10-3-13-1-8-16(9-2-13)26-12-18-19(20(24)28-21(25)27-18)14-4-6-15(23)7-5-14/h1-10,26H,11-12H2,(H4,24,25,27,28)/b10-3+
InChIKeyDLPUANAHXVGOAT-XCVCLJGOSA-N
XLogP4.39
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one (CID 5476286) is (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one is Nc1nc(N)c(-c2ccc(Cl)cc2)c(CNc2ccc(/C=C/C(=O)CCl)cc2)n1.
What is the InChIKey of (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one?
The InChIKey is DLPUANAHXVGOAT-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-11-17(29)10-3-13-1-8-16(9-2-13)26-12-18-19(20(24)28-21(25)27-18)14-4-6-15(23)7-5-14/h1-10,26H,11-12H2,(H4,24,25,27,28)/b10-3+.
What are the key properties of (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one?
(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one has a molecular weight of 428.32 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one is sourced from PubChem (CID 5476286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).