N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide

C20H21N7O3 — CID 140708712

IUPACN-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3ccccc23)C1
InChIInChI=1S/C20H21N7O3/c1-12(28)22-14-8-9-26(11-14)19-15-4-2-3-5-17(15)24-20(25-19)23-13-6-7-16(21)18(10-13)27(29)30/h2-7,10,14H,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyIHMUIEXVVMFOAU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.58
Rot. Bonds5

About N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 140708712) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID140708712
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3ccccc23)C1
InChIInChI=1S/C20H21N7O3/c1-12(28)22-14-8-9-26(11-14)19-15-4-2-3-5-17(15)24-20(25-19)23-13-6-7-16(21)18(10-13)27(29)30/h2-7,10,14H,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyIHMUIEXVVMFOAU-UHFFFAOYSA-N
XLogP2.58
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976895
N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977027
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
CID 118976923
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 118977424
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-6,7-dimethoxyquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977362
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
N-[4-[(4-pyrrolidin-1-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 50946172
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977285
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide (CID 140708712) is N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3ccccc23)C1.
What is the InChIKey of N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is IHMUIEXVVMFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-12(28)22-14-8-9-26(11-14)19-15-4-2-3-5-17(15)24-20(25-19)23-13-6-7-16(21)18(10-13)27(29)30/h2-7,10,14H,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 140708712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).