tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine

C26H35Cl2N5O4 — CID 144836200

IUPACtert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
SMILESCC(C)(C)OC(=O)N1CCCC1.CN.COc1cc(OC)c(Cl)c(-c2ccc3nc(N)ncc3c2)c1Cl
InChIInChI=1S/C16H13Cl2N3O2.C9H17NO2.CH5N/c1-22-11-6-12(23-2)15(18)13(14(11)17)8-3-4-10-9(5-8)7-20-16(19)21-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-7H,1-2H3,(H2,19,20,21);4-7H2,1-3H3;2H2,1H3
InChIKeyYGWAACVPQSWZFP-UHFFFAOYSA-N
MW552.50 g/mol
LogP5.80
Rot. Bonds3

About tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine

tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine (PubChem CID 144836200) has the molecular formula C26H35Cl2N5O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
PubChem CID144836200
Molecular FormulaC26H35Cl2N5O4
Molecular Weight552.50 g/mol
Exact Mass551.21
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
SMILESCC(C)(C)OC(=O)N1CCCC1.CN.COc1cc(OC)c(Cl)c(-c2ccc3nc(N)ncc3c2)c1Cl
InChIInChI=1S/C16H13Cl2N3O2.C9H17NO2.CH5N/c1-22-11-6-12(23-2)15(18)13(14(11)17)8-3-4-10-9(5-8)7-20-16(19)21-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-7H,1-2H3,(H2,19,20,21);4-7H2,1-3H3;2H2,1H3
InChIKeyYGWAACVPQSWZFP-UHFFFAOYSA-N
XLogP5.80
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopentane;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;prop-2-enamide
CID 144836225
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
CID 118043486
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 159447577
6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;oxane;prop-2-enamide
CID 145111775
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 158616225
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylquinazoline
CID 118048952
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 134321291
cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 118036129
tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
CID 118295889
tert-butyl piperidine-1-carboxylate;6-chloro-1,5-naphthyridine-3,4-diamine
CID 144847195

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine (CID 144836200) is tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine is CC(C)(C)OC(=O)N1CCCC1.CN.COc1cc(OC)c(Cl)c(-c2ccc3nc(N)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine?
The InChIKey is YGWAACVPQSWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2.C9H17NO2.CH5N/c1-22-11-6-12(23-2)15(18)13(14(11)17)8-3-4-10-9(5-8)7-20-16(19)21-10;1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h3-7H,1-2H3,(H2,19,20,21);4-7H2,1-3H3;2H2,1H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine?
tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine has a molecular weight of 552.50 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine is sourced from PubChem (CID 144836200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).