tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

C21H22Cl2N6O2 — CID 166539836

IUPACtert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)C1
InChIInChI=1S/C21H22Cl2N6O2/c1-21(2,3)31-20(30)27-13-9-29(10-13)17-7-6-16-18(28-17)19(25-11-24-16)26-12-4-5-14(22)15(23)8-12/h4-8,11,13H,9-10H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyWAIIVWIHPRVACS-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (PubChem CID 166539836) has the molecular formula C21H22Cl2N6O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
PubChem CID166539836
Molecular FormulaC21H22Cl2N6O2
Molecular Weight461.35 g/mol
Exact Mass460.12
IUPAC Nametert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)C1
InChIInChI=1S/C21H22Cl2N6O2/c1-21(2,3)31-20(30)27-13-9-29(10-13)17-7-6-16-18(28-17)19(25-11-24-16)26-12-4-5-14(22)15(23)8-12/h4-8,11,13H,9-10H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyWAIIVWIHPRVACS-UHFFFAOYSA-N
XLogP4.79
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[(7-fluoro-1,2-benzothiazol-6-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166539496
tert-butyl N-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166538805
tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166538623
tert-butyl N-(1-quinolin-2-ylazetidin-3-yl)carbamate
CID 58547859
tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
N-[1-[4-(4-chloro-2,5-difluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166538626
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422
N-[1-[4-[(1-phenylindazol-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]prop-2-enamide
CID 166540073
tert-butyl N-[1-[4-[3-ethynyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]carbamate
CID 166807004
tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133252
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate (CID 166539836) is tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3n2)C1.
What is the InChIKey of tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
The InChIKey is WAIIVWIHPRVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2/c1-21(2,3)31-20(30)27-13-9-29(10-13)17-7-6-16-18(28-17)19(25-11-24-16)26-12-4-5-14(22)15(23)8-12/h4-8,11,13H,9-10H2,1-3H3,(H,27,30)(H,24,25,26).
What are the key properties of tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate has a molecular weight of 461.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3,4-dichloroanilino)pyrido[3,2-d]pyrimidin-6-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 166539836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).