tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate

C22H28ClN5O5 — CID 176590757

IUPACtert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
SMILESCNC(=O)c1cc(-c2cc(C3CN(C(=O)OC(C)(C)C)CC(COC)O3)cc(Cl)n2)ncn1
InChIInChI=1S/C22H28ClN5O5/c1-22(2,3)33-21(30)28-9-14(11-31-5)32-18(10-28)13-6-16(27-19(23)7-13)15-8-17(20(29)24-4)26-12-25-15/h6-8,12,14,18H,9-11H2,1-5H3,(H,24,29)
InChIKeyUXZORPPZOWXYCO-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate

tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate (PubChem CID 176590757) has the molecular formula C22H28ClN5O5 and a molecular weight of 477.95 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
PubChem CID176590757
Molecular FormulaC22H28ClN5O5
Molecular Weight477.95 g/mol
Exact Mass477.18
IUPAC Nametert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate
SMILESCNC(=O)c1cc(-c2cc(C3CN(C(=O)OC(C)(C)C)CC(COC)O3)cc(Cl)n2)ncn1
InChIInChI=1S/C22H28ClN5O5/c1-22(2,3)33-21(30)28-9-14(11-31-5)32-18(10-28)13-6-16(27-19(23)7-13)15-8-17(20(29)24-4)26-12-25-15/h6-8,12,14,18H,9-11H2,1-5H3,(H,24,29)
InChIKeyUXZORPPZOWXYCO-UHFFFAOYSA-N
XLogP2.88
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[6-chloro-4-[(6R)-6-(methoxymethyl)-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590800
tert-butyl (3S,5R)-3-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-5-(hydroxymethyl)piperazine-1-carboxylate
CID 176590804
6-[6-chloro-4-[(6S)-6-[(3,3-difluoroazetidin-1-yl)methyl]-4-prop-2-enoylmorpholin-2-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590916
tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
tert-butyl 2-[2-chloro-6-[5-methoxy-2-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-3-methylmorpholine-4-carboxylate
CID 176590951
6-[6-chloro-4-[4-[(S)-methylsulfinyl]-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-5-yl]-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176590580
tert-butyl 4-(6-chloropyrimidine-4-carbonyl)piperazine-1-carboxylate
CID 86664519
tert-butyl 3-(2-bromo-6-chloro-4-pyridinyl)-4-(2-methoxyethyl)piperazine-1-carboxylate;ethane
CID 176676781
tert-butyl (3R)-4-[2-chloro-6-(methylcarbamoyl)-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 178182435
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
CID 86706987
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate (CID 176590757) is tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate is CNC(=O)c1cc(-c2cc(C3CN(C(=O)OC(C)(C)C)CC(COC)O3)cc(Cl)n2)ncn1.
What is the InChIKey of tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate?
The InChIKey is UXZORPPZOWXYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O5/c1-22(2,3)33-21(30)28-9-14(11-31-5)32-18(10-28)13-6-16(27-19(23)7-13)15-8-17(20(29)24-4)26-12-25-15/h6-8,12,14,18H,9-11H2,1-5H3,(H,24,29).
What are the key properties of tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate?
tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-6-(methoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 176590757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).