5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine

C22H20N6O2 — CID 163423914

IUPAC5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine
SMILESC=CCc1ccc2ncc(-c3ncc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)n3)n2c1
InChIInChI=1S/C22H20N6O2/c1-3-7-16-10-11-20-23-12-18(27(20)14-16)21-24-13-19(28(29)30)22(26-21)25-15(2)17-8-5-4-6-9-17/h3-6,8-15H,1,7H2,2H3,(H,24,25,26)/t15-/m0/s1
InChIKeyAKVQTROKHRPFKF-HNNXBMFYSA-N
MW400.44 g/mol
LogP4.60
Rot. Bonds7

About 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine

5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine (PubChem CID 163423914) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine
PubChem CID163423914
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine
SMILESC=CCc1ccc2ncc(-c3ncc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)n3)n2c1
InChIInChI=1S/C22H20N6O2/c1-3-7-16-10-11-20-23-12-18(27(20)14-16)21-24-13-19(28(29)30)22(26-21)25-15(2)17-8-5-4-6-9-17/h3-6,8-15H,1,7H2,2H3,(H,24,25,26)/t15-/m0/s1
InChIKeyAKVQTROKHRPFKF-HNNXBMFYSA-N
XLogP4.60
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123963
3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid
CID 67123907
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 67124099
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1R)-1-pyridin-2-ylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1R)-1-pyridin-2-ylethyl]pyrimidine-4,5-diamine;(1R)-1-pyridin-2-ylethanamine
CID 161460504
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67123862
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
6-methoxy-3-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 115321436
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine
CID 67630616

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine (CID 163423914) is 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine is C=CCc1ccc2ncc(-c3ncc([N+](=O)[O-])c(N[C@@H](C)c4ccccc4)n3)n2c1.
What is the InChIKey of 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine?
The InChIKey is AKVQTROKHRPFKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-7-16-10-11-20-23-12-18(27(20)14-16)21-24-13-19(28(29)30)22(26-21)25-15(2)17-8-5-4-6-9-17/h3-6,8-15H,1,7H2,2H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine?
5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine has a molecular weight of 400.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 163423914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).