5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine

C18H14ClN5O2 — CID 5474909

IUPAC5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14ClN5O2/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)20)10-3-11-1-8-14(9-2-11)24(25)26/h1-10H,(H4,20,21,22,23)/b10-3+
InChIKeyVOCVPDMLBGGHDW-XCVCLJGOSA-N
MW367.80 g/mol
LogP4.04
Rot. Bonds4

About 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine

5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine (PubChem CID 5474909) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine
PubChem CID5474909
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(Cl)cc2)c(/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14ClN5O2/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)20)10-3-11-1-8-14(9-2-11)24(25)26/h1-10H,(H4,20,21,22,23)/b10-3+
InChIKeyVOCVPDMLBGGHDW-XCVCLJGOSA-N
XLogP4.04
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine (CID 5474909) is 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(Cl)cc2)c(/C=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine?
The InChIKey is VOCVPDMLBGGHDW-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H14ClN5O2/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)20)10-3-11-1-8-14(9-2-11)24(25)26/h1-10H,(H4,20,21,22,23)/b10-3+.
What are the key properties of 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine?
5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine has a molecular weight of 367.80 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 5474909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).