tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C18H29N5O2 — CID 77068243

IUPACtert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)C1CCN(c2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)23-9-7-14-15(11-23)19-12-20-16(14)22-8-6-13(10-22)21(4)5/h12-13H,6-11H2,1-5H3
InChIKeyUGGUNMLITVQYJZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 77068243) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID77068243
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Nametert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)C1CCN(c2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)23-9-7-14-15(11-23)19-12-20-16(14)22-8-6-13(10-22)21(4)5/h12-13H,6-11H2,1-5H3
InChIKeyUGGUNMLITVQYJZ-UHFFFAOYSA-N
XLogP1.91
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 77068243) is tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN(C)C1CCN(c2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UGGUNMLITVQYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-18(2,3)25-17(24)23-9-7-14-15(11-23)19-12-20-16(14)22-8-6-13(10-22)21(4)5/h12-13H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 77068243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).