6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine

C20H22N6O2 — CID 3291309

IUPAC6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O2/c1-3-15-18(19(21)25-20(22)24-15)14-9-10-16(17(11-14)26(27)28)23-12(2)13-7-5-4-6-8-13/h4-12,23H,3H2,1-2H3,(H4,21,22,24,25)
InChIKeyMKDIUOVQPQWTBF-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.95
Rot. Bonds6

About 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 3291309) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID3291309
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O2/c1-3-15-18(19(21)25-20(22)24-15)14-9-10-16(17(11-14)26(27)28)23-12(2)13-7-5-4-6-8-13/h4-12,23H,3H2,1-2H3,(H4,21,22,24,25)
InChIKeyMKDIUOVQPQWTBF-UHFFFAOYSA-N
XLogP3.95
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.95
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-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine (CID 3291309) is 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MKDIUOVQPQWTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-15-18(19(21)25-20(22)24-15)14-9-10-16(17(11-14)26(27)28)23-12(2)13-7-5-4-6-8-13/h4-12,23H,3H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-nitro-4-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 378.44 g/mol, XLogP of 3.95, 6 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-(1-phenylethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 3291309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).