N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C20H26ClN7O3 — CID 118976895

IUPACN-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCCC3)C1.Cl
InChIInChI=1S/C20H25N7O3.ClH/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;/h6-7,10,14H,2-5,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25);1H/t14-;/m0./s1
InChIKeyKZXMJRWUQUPOPP-UQKRIMTDSA-N
MW447.93 g/mol
LogP2.73
Rot. Bonds5

About N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 118976895) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID118976895
Molecular FormulaC20H26ClN7O3
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC NameN-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCCC3)C1.Cl
InChIInChI=1S/C20H25N7O3.ClH/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;/h6-7,10,14H,2-5,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25);1H/t14-;/m0./s1
InChIKeyKZXMJRWUQUPOPP-UQKRIMTDSA-N
XLogP2.73
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.73
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

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-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712
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
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-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977226
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179
N-[(3R)-1-[2-(3-amino-5-cyanoanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977253
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977027
4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
CID 118977244

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 118976895) is N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCCC3)C1.Cl.
What is the InChIKey of N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is KZXMJRWUQUPOPP-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H25N7O3.ClH/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;/h6-7,10,14H,2-5,8-9,11,21H2,1H3,(H,22,28)(H,23,24,25);1H/t14-;/m0./s1.
What are the key properties of N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 447.93 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 118976895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).