tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C25H30N6O2 — CID 71454111

IUPACtert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)31-16-11-21-20(17-31)23(29-22(28-21)18-8-13-26-14-9-18)30(4)15-10-19-7-5-6-12-27-19/h5-9,12-14H,10-11,15-17H2,1-4H3
InChIKeyGKHWGEVOTVKWSL-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 71454111) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID71454111
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Nametert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)31-16-11-21-20(17-31)23(29-22(28-21)18-8-13-26-14-9-18)30(4)15-10-19-7-5-6-12-27-19/h5-9,12-14H,10-11,15-17H2,1-4H3
InChIKeyGKHWGEVOTVKWSL-UHFFFAOYSA-N
XLogP3.91
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 71454111) is tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is GKHWGEVOTVKWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)31-16-11-21-20(17-31)23(29-22(28-21)18-8-13-26-14-9-18)30(4)15-10-19-7-5-6-12-27-19/h5-9,12-14H,10-11,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 446.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 71454111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).