[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone

C21H23ClF3N5O2 — CID 155687001

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CC(C(=O)N2CCOCC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N5O2/c22-20-28-17-2-1-13(19(31)30-3-5-32-6-4-30)9-16(17)18(29-20)27-11-12-7-14(21(23,24)25)10-15(26)8-12/h7-8,10,13H,1-6,9,11,26H2,(H,27,28,29)
InChIKeyCUYZHXLERRMOGA-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.31
Rot. Bonds4

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155687001) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone
PubChem CID155687001
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone
SMILESNc1cc(CNc2nc(Cl)nc3c2CC(C(=O)N2CCOCC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N5O2/c22-20-28-17-2-1-13(19(31)30-3-5-32-6-4-30)9-16(17)18(29-20)27-11-12-7-14(21(23,24)25)10-15(26)8-12/h7-8,10,13H,1-6,9,11,26H2,(H,27,28,29)
InChIKeyCUYZHXLERRMOGA-UHFFFAOYSA-N
XLogP3.31
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295666
N-(3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 86295458
N-[4-methyl-3-[2-(methylamino)-6-morpholin-4-ylpyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86295667
N-[3-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295877
N-[4-methyl-3-(2-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86295878
N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296093
N-[4-methyl-3-(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296094
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86298297
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86298298
3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
CID 90442598
3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
CID 90461246
3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
CID 90461290

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone (CID 155687001) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone is Nc1cc(CNc2nc(Cl)nc3c2CC(C(=O)N2CCOCC2)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is CUYZHXLERRMOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c22-20-28-17-2-1-13(19(31)30-3-5-32-6-4-30)9-16(17)18(29-20)27-11-12-7-14(21(23,24)25)10-15(26)8-12/h7-8,10,13H,1-6,9,11,26H2,(H,27,28,29).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 469.90 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,6,7,8-tetrahydroquinazolin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155687001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).