3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine

C12H21N5O2 — CID 154490819

IUPAC3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
SMILESCC(C)N1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C12H21N5O2/c1-8(2)16-6-3-9(7-16)12(14)4-5-15-11(13)10(12)17(18)19/h4-5,8-10H,3,6-7,14H2,1-2H3,(H2,13,15)/t9-,10?,12?/m0/s1
InChIKeyRBWXBONUAKEIQA-BMQDGWLCSA-N
MW267.33 g/mol
LogP-0.06
Rot. Bonds3

About 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine

3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine (PubChem CID 154490819) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine.

Molecular Properties

Compound Name3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
PubChem CID154490819
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
SMILESCC(C)N1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C12H21N5O2/c1-8(2)16-6-3-9(7-16)12(14)4-5-15-11(13)10(12)17(18)19/h4-5,8-10H,3,6-7,14H2,1-2H3,(H2,13,15)/t9-,10?,12?/m0/s1
InChIKeyRBWXBONUAKEIQA-BMQDGWLCSA-N
XLogP-0.06
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The IUPAC name of 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine (CID 154490819) is 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine.
What is the SMILES notation for 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The canonical SMILES for 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine is CC(C)N1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1.
What is the InChIKey of 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The InChIKey is RBWXBONUAKEIQA-BMQDGWLCSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8(2)16-6-3-9(7-16)12(14)4-5-15-11(13)10(12)17(18)19/h4-5,8-10H,3,6-7,14H2,1-2H3,(H2,13,15)/t9-,10?,12?/m0/s1.
What are the key properties of 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine has a molecular weight of 267.33 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine is sourced from PubChem (CID 154490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).