6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine

C20H22N6O2 — CID 3795021

IUPAC6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O2/c1-2-15-18(19(21)25-20(22)24-15)14-8-9-16(17(12-14)26(27)28)23-11-10-13-6-4-3-5-7-13/h3-9,12,23H,2,10-11H2,1H3,(H4,21,22,24,25)
InChIKeyQYERPKPGUXIFHG-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.43
Rot. Bonds7

About 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 3795021) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID3795021
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O2/c1-2-15-18(19(21)25-20(22)24-15)14-8-9-16(17(12-14)26(27)28)23-11-10-13-6-4-3-5-7-13/h3-9,12,23H,2,10-11H2,1H3,(H4,21,22,24,25)
InChIKeyQYERPKPGUXIFHG-UHFFFAOYSA-N
XLogP3.43
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.43
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 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine (CID 3795021) is 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QYERPKPGUXIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-2-15-18(19(21)25-20(22)24-15)14-8-9-16(17(12-14)26(27)28)23-11-10-13-6-4-3-5-7-13/h3-9,12,23H,2,10-11H2,1H3,(H4,21,22,24,25).
What are the key properties of 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 378.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-nitro-4-(2-phenylethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 3795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).