5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

C14H16N6O2 — CID 3667189

IUPAC5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O2/c15-12-11(20(21)22)13(19-8-4-5-9-19)18-14(17-12)16-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H3,15,16,17,18)
InChIKeyKKUPKAZGOMGAFT-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.31
Rot. Bonds4

About 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3667189) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
PubChem CID3667189
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O2/c15-12-11(20(21)22)13(19-8-4-5-9-19)18-14(17-12)16-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H3,15,16,17,18)
InChIKeyKKUPKAZGOMGAFT-UHFFFAOYSA-N
XLogP2.31
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.31
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 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (CID 3667189) is 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is KKUPKAZGOMGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c15-12-11(20(21)22)13(19-8-4-5-9-19)18-14(17-12)16-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H3,15,16,17,18).
What are the key properties of 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 300.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-phenyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3667189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).