5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate

C21H23F3N5O5- — CID 131722762

IUPAC5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7)/p-1
InChIKeyZOTQUSKEXQSUSO-UHFFFAOYSA-M
MW482.44 g/mol
LogP2.04
Rot. Bonds6

About 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate (PubChem CID 131722762) has the molecular formula C21H23F3N5O5- and a molecular weight of 482.44 g/mol. Its IUPAC name is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate
PubChem CID131722762
Molecular FormulaC21H23F3N5O5-
Molecular Weight482.44 g/mol
Exact Mass482.17
IUPAC Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7)/p-1
InChIKeyZOTQUSKEXQSUSO-UHFFFAOYSA-M
XLogP2.04
TPSA157.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Trimetrexate
CID 5583
Trimetrexate Glucuronate
CID 54949
JB-11 isethionate
CID 332299
N6-[(3,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 291270
6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 5330462
BI-3406
CID 138911318
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 155818531
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818533
5-[(3,4,5-Trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 490666
Ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
CID 16038397
N-[(1R)-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818532
5-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]quinazoline-2,4-diamine
CID 490668

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate?
The IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate (CID 131722762) is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate?
The canonical SMILES for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate?
The InChIKey is ZOTQUSKEXQSUSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7)/p-1.
What are the key properties of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate?
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate has a molecular weight of 482.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 131722762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).