tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H36N4O3 — CID 59160318

IUPACtert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H36N4O3/c1-23(2,3)31-22(30)28-5-4-18-19(13-28)26-14-27-21(18)25-12-20(29)24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20,29H,4-13H2,1-3H3,(H,25,26,27)
InChIKeyHEIPQDOAAHTCSF-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59160318) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59160318
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Nametert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C24H36N4O3/c1-23(2,3)31-22(30)28-5-4-18-19(13-28)26-14-27-21(18)25-12-20(29)24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20,29H,4-13H2,1-3H3,(H,25,26,27)
InChIKeyHEIPQDOAAHTCSF-UHFFFAOYSA-N
XLogP3.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59160318) is tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HEIPQDOAAHTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-23(2,3)31-22(30)28-5-4-18-19(13-28)26-14-27-21(18)25-12-20(29)24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20,29H,4-13H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59160318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).