4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline

C20H20N4O2 — CID 1418966

IUPAC4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline
SMILESC[C@H]1CCCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C20H20N4O2/c1-14-6-4-5-13-23(14)20-17-7-2-3-8-18(17)21-19(22-20)15-9-11-16(12-10-15)24(25)26/h2-3,7-12,14H,4-6,13H2,1H3/t14-/m0/s1
InChIKeyACSQLEAXOHQMGI-AWEZNQCLSA-N
MW348.41 g/mol
LogP4.58
Rot. Bonds3

About 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline

4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline (PubChem CID 1418966) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline
PubChem CID1418966
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline
SMILESC[C@H]1CCCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIInChI=1S/C20H20N4O2/c1-14-6-4-5-13-23(14)20-17-7-2-3-8-18(17)21-19(22-20)15-9-11-16(12-10-15)24(25)26/h2-3,7-12,14H,4-6,13H2,1H3/t14-/m0/s1
InChIKeyACSQLEAXOHQMGI-AWEZNQCLSA-N
XLogP4.58
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
2-(4-nitrophenyl)-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 98088929
2-chloro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline
CID 42149937
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
[4-(2-methylpiperidin-1-yl)quinazolin-2-yl]hydrazine
CID 80928083
3-(2-methylpiperidin-1-yl)-4-[(4-nitrophenyl)methoxy]-1,2,5-thiadiazole
CID 43949619
(2S)-1-(2-phenylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 40810173
N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]quinazolin-2-yl]benzamide
CID 164610201
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazoline
CID 731359
4-(azepan-1-yl)-2-(4-tert-butylphenyl)quinazoline
CID 23852302
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridin-4-ylquinazoline
CID 133396172

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline?
The IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline (CID 1418966) is 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline.
What is the SMILES notation for 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline?
The canonical SMILES for 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline is C[C@H]1CCCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.
What is the InChIKey of 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline?
The InChIKey is ACSQLEAXOHQMGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-6-4-5-13-23(14)20-17-7-2-3-8-18(17)21-19(22-20)15-9-11-16(12-10-15)24(25)26/h2-3,7-12,14H,4-6,13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline?
4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline has a molecular weight of 348.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperidin-1-yl]-2-(4-nitrophenyl)quinazoline is sourced from PubChem (CID 1418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).