2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

C16H20N6O2 — CID 3718782

IUPAC2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1C
InChIInChI=1S/C16H20N6O2/c1-10-5-6-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-7-3-4-8-21/h5-6,9H,3-4,7-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyITRRQSYNNIUVBK-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.93
Rot. Bonds4

About 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3718782) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
PubChem CID3718782
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1C
InChIInChI=1S/C16H20N6O2/c1-10-5-6-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-7-3-4-8-21/h5-6,9H,3-4,7-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyITRRQSYNNIUVBK-UHFFFAOYSA-N
XLogP2.93
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
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 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (CID 3718782) is 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)cc1C.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is ITRRQSYNNIUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10-5-6-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-7-3-4-8-21/h5-6,9H,3-4,7-8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 328.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3718782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).