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

C17H19ClN4O2 — CID 59239147

IUPACtert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccncc2)C1
InChIInChI=1S/C17H19ClN4O2/c1-17(2,3)24-16(23)22-9-6-12-13(10-22)20-15(18)21-14(12)11-4-7-19-8-5-11/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyBRSSIKKIGMOWIZ-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.49
Rot. Bonds1

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

tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239147) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59239147
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Nametert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccncc2)C1
InChIInChI=1S/C17H19ClN4O2/c1-17(2,3)24-16(23)22-9-6-12-13(10-22)20-15(18)21-14(12)11-4-7-19-8-5-11/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyBRSSIKKIGMOWIZ-UHFFFAOYSA-N
XLogP3.49
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[(3-amino-3-oxopropyl)-methylamino]-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164925330
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 2-chloro-4-(1H-isoindol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158166105
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239147) is tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2-c2ccncc2)C1.
What is the InChIKey of tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is BRSSIKKIGMOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-17(2,3)24-16(23)22-9-6-12-13(10-22)20-15(18)21-14(12)11-4-7-19-8-5-11/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-chloro-4-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 346.82 g/mol, XLogP of 3.49, 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-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).