1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide

C21H27ClN6O — CID 118976910

IUPAC1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc(Nc3cc(N)cc(Cl)c3)nc3c2CCCC3)C1
InChIInChI=1S/C21H27ClN6O/c1-24-20(29)13-5-4-8-28(12-13)19-17-6-2-3-7-18(17)26-21(27-19)25-16-10-14(22)9-15(23)11-16/h9-11,13H,2-8,12,23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyOZEJCAGLIXOLHY-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.30
Rot. Bonds4

About 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide

1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 118976910) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID118976910
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc(Nc3cc(N)cc(Cl)c3)nc3c2CCCC3)C1
InChIInChI=1S/C21H27ClN6O/c1-24-20(29)13-5-4-8-28(12-13)19-17-6-2-3-7-18(17)26-21(27-19)25-16-10-14(22)9-15(23)11-16/h9-11,13H,2-8,12,23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyOZEJCAGLIXOLHY-UHFFFAOYSA-N
XLogP3.30
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-(3-cyano-4-methylanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 118976761
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
3-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 118977309
3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140708689
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977226
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340
1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylic acid
CID 102549336
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
1-(2-amino-7H-purin-6-yl)-N-methylpiperidine-3-carboxamide
CID 103718742
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 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide (CID 118976910) is 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2nc(Nc3cc(N)cc(Cl)c3)nc3c2CCCC3)C1.
What is the InChIKey of 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is OZEJCAGLIXOLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-24-20(29)13-5-4-8-28(12-13)19-17-6-2-3-7-18(17)26-21(27-19)25-16-10-14(22)9-15(23)11-16/h9-11,13H,2-8,12,23H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide?
1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-5-chloroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 118976910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).