2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile

C13H11N5O2 — CID 141139624

IUPAC2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O2/c1-9(11-2-4-12(5-3-11)18(19)20)17-13-15-7-10(6-14)8-16-13/h2-5,7-9H,1H3,(H,15,16,17)/t9-/m0/s1
InChIKeyWSQCBQYVYYOPSI-VIFPVBQESA-N
MW269.26 g/mol
LogP2.43
Rot. Bonds4

About 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile

2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 141139624) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID141139624
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N5O2/c1-9(11-2-4-12(5-3-11)18(19)20)17-13-15-7-10(6-14)8-16-13/h2-5,7-9H,1H3,(H,15,16,17)/t9-/m0/s1
InChIKeyWSQCBQYVYYOPSI-VIFPVBQESA-N
XLogP2.43
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68687999
6-[1-(4-methyl-3-nitrophenyl)ethylamino]pyridine-3-carbonitrile
CID 122146778
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile (CID 141139624) is 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)cn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WSQCBQYVYYOPSI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11N5O2/c1-9(11-2-4-12(5-3-11)18(19)20)17-13-15-7-10(6-14)8-16-13/h2-5,7-9H,1H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 141139624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).