tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate

C17H22Cl2N5O2+ — CID 123852506

IUPACtert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2nc(Cl)[n+](C)c3cc(Cl)cnc23)C1
InChIInChI=1S/C17H22Cl2N5O2/c1-17(2,3)26-16(25)22(4)11-8-24(9-11)14-13-12(6-10(18)7-20-13)23(5)15(19)21-14/h6-7,11H,8-9H2,1-5H3/q+1
InChIKeyCNPKBSYPTKPQDL-UHFFFAOYSA-N
MW399.30 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate (PubChem CID 123852506) has the molecular formula C17H22Cl2N5O2+ and a molecular weight of 399.30 g/mol. Its IUPAC name is tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate
PubChem CID123852506
Molecular FormulaC17H22Cl2N5O2+
Molecular Weight399.30 g/mol
Exact Mass398.11
IUPAC Nametert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2nc(Cl)[n+](C)c3cc(Cl)cnc23)C1
InChIInChI=1S/C17H22Cl2N5O2/c1-17(2,3)26-16(25)22(4)11-8-24(9-11)14-13-12(6-10(18)7-20-13)23(5)15(19)21-14/h6-7,11H,8-9H2,1-5H3/q+1
InChIKeyCNPKBSYPTKPQDL-UHFFFAOYSA-N
XLogP2.82
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-N-methylcarbamate
CID 131741448
tert-butyl N-[1-[2-chloro-7-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-N-methylcarbamate
CID 131741468
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]carbamate
CID 146078134
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
CID 75630745
tert-butyl N-methyl-N-[1-(2-methyl-4-pyridinyl)azetidin-3-yl]carbamate
CID 66805338
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
CID 146211819
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-[1-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate
CID 126849629
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
tert-butyl N-methyl-N-[1-[6-(2-methylbutan-2-yl)pyrimidin-4-yl]azetidin-3-yl]carbamate
CID 126849602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate (CID 123852506) is tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(c2nc(Cl)[n+](C)c3cc(Cl)cnc23)C1.
What is the InChIKey of tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate?
The InChIKey is CNPKBSYPTKPQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N5O2/c1-17(2,3)26-16(25)22(4)11-8-24(9-11)14-13-12(6-10(18)7-20-13)23(5)15(19)21-14/h6-7,11H,8-9H2,1-5H3/q+1.
What are the key properties of tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate has a molecular weight of 399.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,7-dichloro-1-methylpyrido[3,2-d]pyrimidin-1-ium-4-yl)azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123852506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).