N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine

C13H15N5O3 — CID 64589275

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine
SMILESCO[C@H]1CNCC1Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N5O3/c1-21-12-6-14-5-11(12)17-13-9-4-8(18(19)20)2-3-10(9)15-7-16-13/h2-4,7,11-12,14H,5-6H2,1H3,(H,15,16,17)/t11?,12-/m0/s1
InChIKeyWLCNUJVXEHXHKW-KIYNQFGBSA-N
MW289.30 g/mol
LogP0.94
Rot. Bonds4

About N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine

N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine (PubChem CID 64589275) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine
PubChem CID64589275
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine
SMILESCO[C@H]1CNCC1Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15N5O3/c1-21-12-6-14-5-11(12)17-13-9-4-8(18(19)20)2-3-10(9)15-7-16-13/h2-4,7,11-12,14H,5-6H2,1H3,(H,15,16,17)/t11?,12-/m0/s1
InChIKeyWLCNUJVXEHXHKW-KIYNQFGBSA-N
XLogP0.94
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinolin-2-amine
CID 43598911
N-(2-methylpiperidin-3-yl)-6-nitroquinazolin-4-amine
CID 114695488
N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methyl-5-nitropyridin-2-amine
CID 62475877
2,2-dimethyl-3-[(6-nitroquinazolin-4-yl)amino]cyclobutan-1-ol
CID 114630070
N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
CID 106996165
N-(morpholin-2-ylmethyl)-6-nitroquinazolin-4-amine
CID 115324125
6-methyl-N-(5-nitro-2,3-dihydro-1H-inden-2-yl)quinazolin-4-amine
CID 144711397
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
N-[(4S)-4-methoxypyrrolidin-3-yl]-5-nitro-1H-pyrazol-4-amine
CID 114988367
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine (CID 64589275) is N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine is CO[C@H]1CNCC1Nc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine?
The InChIKey is WLCNUJVXEHXHKW-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-21-12-6-14-5-11(12)17-13-9-4-8(18(19)20)2-3-10(9)15-7-16-13/h2-4,7,11-12,14H,5-6H2,1H3,(H,15,16,17)/t11?,12-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine?
N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine has a molecular weight of 289.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 64589275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).