tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate

C16H20ClN5O2 — CID 175342359

IUPACtert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N)nc3ccc(Cl)nc23)C1
InChIInChI=1S/C16H20ClN5O2/c1-16(2,3)24-15(23)22-7-6-9(8-22)12-13-10(19-14(18)21-12)4-5-11(17)20-13/h4-5,9H,6-8H2,1-3H3,(H2,18,19,21)
InChIKeyRNOOAIGCFHOPHF-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 175342359) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID175342359
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N)nc3ccc(Cl)nc23)C1
InChIInChI=1S/C16H20ClN5O2/c1-16(2,3)24-15(23)22-7-6-9(8-22)12-13-10(19-14(18)21-12)4-5-11(17)20-13/h4-5,9H,6-8H2,1-3H3,(H2,18,19,21)
InChIKeyRNOOAIGCFHOPHF-UHFFFAOYSA-N
XLogP2.98
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl (3R)-3-[(3-amino-6-chloro-1,5-naphthyridin-4-yl)amino]piperidine-1-carboxylate
CID 118101718
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl piperidine-1-carboxylate;6-chloro-1,5-naphthyridine-3,4-diamine
CID 144847195
tert-butyl 3-(6-amino-2-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 138571293
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate (CID 175342359) is tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(N)nc3ccc(Cl)nc23)C1.
What is the InChIKey of tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is RNOOAIGCFHOPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-16(2,3)24-15(23)22-7-6-9(8-22)12-13-10(19-14(18)21-12)4-5-11(17)20-13/h4-5,9H,6-8H2,1-3H3,(H2,18,19,21).
What are the key properties of tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175342359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).