tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C13H18ClN3O3 — CID 163223399

IUPACtert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOc1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)20-12(18)17-6-5-8-9(7-17)15-11(14)16-10(8)19-4/h5-7H2,1-4H3
InChIKeyWBICHYWNESBXQJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 163223399) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID163223399
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Nametert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOc1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18ClN3O3/c1-13(2,3)20-12(18)17-6-5-8-9(7-17)15-11(14)16-10(8)19-4/h5-7H2,1-4H3
InChIKeyWBICHYWNESBXQJ-UHFFFAOYSA-N
XLogP2.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 163223046
tert-butyl 4-methoxy-2-(3,3,3-trifluoropropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
CID 163223212
4-Methoxy-2-(3,3,3-trifluoropropoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 163223550
2-fluoro-7-methyl-4-propan-2-yloxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 172576417
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 16672106
Carbamic acid, dimethyl-, 2-(dimethylamino)-5-ethyl-6-methyl-4-pyrimidinyl ester
CID 154184435
4-Methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride
CID 50990943
7-Methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
CID 58778084
2,4-Dimethoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 83668190
2-chloro-4-methoxy-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 83835414
2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 83843446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 163223399) is tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is COc1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is WBICHYWNESBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-13(2,3)20-12(18)17-6-5-8-9(7-17)15-11(14)16-10(8)19-4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 299.76 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 163223399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).