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

C39H48N10O6 — CID 159017765

IUPACmethane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine
SMILESC.COc1cc(/N=C/c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O3.C19H21N5O3.CH4/c2*1-10-11(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;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);5-9H,1-4H3,(H4,20,21,23,24);1H4/b;22-9+;
InChIKeyJTHPFXMIXXBITP-KAKGDTMQSA-N
MW752.88 g/mol
LogP6.26
Rot. Bonds11

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

methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine (PubChem CID 159017765) has the molecular formula C39H48N10O6 and a molecular weight of 752.88 g/mol. Its IUPAC name is methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Namemethane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine
PubChem CID159017765
Molecular FormulaC39H48N10O6
Molecular Weight752.88 g/mol
Exact Mass752.38
IUPAC Namemethane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine
SMILESC.COc1cc(/N=C/c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C19H23N5O3.C19H21N5O3.CH4/c2*1-10-11(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;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);5-9H,1-4H3,(H4,20,21,23,24);1H4/b;22-9+;
InChIKeyJTHPFXMIXXBITP-KAKGDTMQSA-N
XLogP6.26
TPSA235.41 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

Trimetrexate
CID 5583
JB-11 isethionate
CID 332299
5-[(3,4,5-Trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 490666
Lsd1-IN-18
CID 156009002
5-[(3,4,5-trimethoxy-N-methyl-anilino)methyl]quinazoline-2,4-diamine
CID 490668
N4-(quinolin-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10135786
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293
N4-(isoquinolin-3-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10222816
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxy-quinazolin-4-ylamine
CID 19063108
N4-methyl-N4-(quinolin-3-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 20826990
Trimetrexate monoacetate monohydrate
CID 21186988
N2-(quinolin-3-yl)-N4-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536542

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine?
The IUPAC name of methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine (CID 159017765) is methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine.
What is the SMILES notation for methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine?
The canonical SMILES for methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine is C.COc1cc(/N=C/c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.
What is the InChIKey of methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine?
The InChIKey is JTHPFXMIXXBITP-KAKGDTMQSA-N. The full InChI is InChI=1S/C19H23N5O3.C19H21N5O3.CH4/c2*1-10-11(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;/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);5-9H,1-4H3,(H4,20,21,23,24);1H4/b;22-9+;.
What are the key properties of methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine?
methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine has a molecular weight of 752.88 g/mol, XLogP of 6.26, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;5-methyl-6-[(3,4,5-trimethoxyphenyl)iminomethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 159017765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).