5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

C19H19ClN6O2 — CID 14278799

IUPAC5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(20)7-4-11/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25)
InChIKeyJIALKUXTNREBNZ-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.04
Rot. Bonds6

About 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 14278799) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID14278799
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(20)7-4-11/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25)
InChIKeyJIALKUXTNREBNZ-UHFFFAOYSA-N
XLogP4.04
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 14278799) is 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is JIALKUXTNREBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-2-14-17(18(21)25-19(22)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(20)7-4-11/h3-9,23H,2,10H2,1H3,(H4,21,22,24,25).
What are the key properties of 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 398.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 14278799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).