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

C19H20N6O2 — CID 5481386

IUPAC5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
InChIKeyAKHJHGFAKBSNDF-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.39
Rot. Bonds6

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

5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 5481386) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID5481386
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
InChIKeyAKHJHGFAKBSNDF-UHFFFAOYSA-N
XLogP3.39
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.39
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-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 5481386) is 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is AKHJHGFAKBSNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-2-14-17(18(20)24-19(21)23-14)13-8-9-15(16(10-13)25(26)27)22-11-12-6-4-3-5-7-12/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24).
What are the key properties of 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 5481386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).