3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile

C10H12ClN5O2 — CID 62101200

IUPAC3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O2/c1-7(2)15(5-3-4-12)10-8(16(17)18)9(11)13-6-14-10/h6-7H,3,5H2,1-2H3
InChIKeyGMEPBTQDJZHTTG-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.17
Rot. Bonds5

About 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile

3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile (PubChem CID 62101200) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
PubChem CID62101200
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Name3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O2/c1-7(2)15(5-3-4-12)10-8(16(17)18)9(11)13-6-14-10/h6-7H,3,5H2,1-2H3
InChIKeyGMEPBTQDJZHTTG-UHFFFAOYSA-N
XLogP2.17
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.17
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile (CID 62101200) is 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is GMEPBTQDJZHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-7(2)15(5-3-4-12)10-8(16(17)18)9(11)13-6-14-10/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 269.69 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 62101200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).