N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine

C18H20N4O3 — CID 162625218

IUPACN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccc([N+](=O)[O-])cn2)=N1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)15-11-25-17(21-15)13-6-4-5-7-14(13)20-16-9-8-12(10-19-16)22(23)24/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeySXZGSHOBHXUULL-OAHLLOKOSA-N
MW340.38 g/mol
LogP3.92
Rot. Bonds4

About N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine

N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine (PubChem CID 162625218) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
PubChem CID162625218
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Nc2ccc([N+](=O)[O-])cn2)=N1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)15-11-25-17(21-15)13-6-4-5-7-14(13)20-16-9-8-12(10-19-16)22(23)24/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeySXZGSHOBHXUULL-OAHLLOKOSA-N
XLogP3.92
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.92
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'}

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Related Compounds

1-(2-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 16338678
2-[2-[(4s)-4-Phenyl-4,5-dihydrooxazol-2-yl]-phenylamino]-5-fluoropyridine
CID 162625216
2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
N-[(2-methoxyphenyl)methyl]-5-nitropyridin-2-amine
CID 2848687
[4-[(5-Fluoro-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
CID 171494935
N-(3-nitropyrid-2-yl)-l-phenylalanine benzyl ester
CID 71565365
N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]pyridin-2-amine
CID 101465718
N-[Methoxy(4-nitrophenyl)methyl]pyridin-2-amine
CID 139073086
3-Chloro-5-nitro-2-[2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]-phenylamino]pyridine
CID 162625235
(2R)-2-(4-fluorophenyl)-4-(3-nitro-2-pyridinyl)morpholine
CID 36726716
(2S)-2-(4-fluorophenyl)-4-(3-nitro-2-pyridinyl)morpholine
CID 36726718
(2R)-2-(4-fluorophenyl)-4-(5-nitro-2-pyridinyl)morpholine
CID 36726798

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine (CID 162625218) is N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine is CC(C)(C)[C@H]1COC(c2ccccc2Nc2ccc([N+](=O)[O-])cn2)=N1.
What is the InChIKey of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
The InChIKey is SXZGSHOBHXUULL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-18(2,3)15-11-25-17(21-15)13-6-4-5-7-14(13)20-16-9-8-12(10-19-16)22(23)24/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine?
N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine has a molecular weight of 340.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 162625218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).