methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate

C21H25N5O4 — CID 59237301

IUPACmethyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(N(C)c2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C21H25N5O4/c1-26(14-9-10-17(28-2)18(13-14)29-3)19-15-7-5-6-8-16(15)24-20(25-19)22-11-12-23-21(27)30-4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,22,24,25)
InChIKeyHSJKBWNHKWDSOT-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.18
Rot. Bonds8

About methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate

methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate (PubChem CID 59237301) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
PubChem CID59237301
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc(N(C)c2ccc(OC)c(OC)c2)c2ccccc2n1
InChIInChI=1S/C21H25N5O4/c1-26(14-9-10-17(28-2)18(13-14)29-3)19-15-7-5-6-8-16(15)24-20(25-19)22-11-12-23-21(27)30-4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,22,24,25)
InChIKeyHSJKBWNHKWDSOT-UHFFFAOYSA-N
XLogP3.18
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]ethylamino]-2-oxoethyl]carbamate
CID 59237266
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-3-methylbutanamide
CID 164621719
N-hydroxy-2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 140857190
2-[[6-methoxy-4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]ethanol
CID 59242122
2-hydrazinyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11702079
4-[[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]methyl]benzaldehyde
CID 143778192
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pentanamide
CID 164613666
methyl 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pyrimidine-5-carboxylate
CID 122550270
2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 11418622
3-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]quinazolin-2-yl]amino]propan-1-ol
CID 176907723
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide
CID 122550144

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate (CID 59237301) is methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate is COC(=O)NCCNc1nc(N(C)c2ccc(OC)c(OC)c2)c2ccccc2n1.
What is the InChIKey of methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate?
The InChIKey is HSJKBWNHKWDSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-26(14-9-10-17(28-2)18(13-14)29-3)19-15-7-5-6-8-16(15)24-20(25-19)22-11-12-23-21(27)30-4/h5-10,13H,11-12H2,1-4H3,(H,23,27)(H,22,24,25).
What are the key properties of methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate?
methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 59237301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).