tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate

C20H30ClN5O4 — CID 59529073

IUPACtert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H30ClN5O4/c1-20(2,3)30-19(28)26-6-4-14(5-7-26)18(27)22-13-16-23-15(21)12-17(24-16)25-8-10-29-11-9-25/h12,14H,4-11,13H2,1-3H3,(H,22,27)
InChIKeyBJUXKIQNHFIIBT-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 59529073) has the molecular formula C20H30ClN5O4 and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID59529073
Molecular FormulaC20H30ClN5O4
Molecular Weight439.94 g/mol
Exact Mass439.20
IUPAC Nametert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc(Cl)cc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H30ClN5O4/c1-20(2,3)30-19(28)26-6-4-14(5-7-26)18(27)22-13-16-23-15(21)12-17(24-16)25-8-10-29-11-9-25/h12,14H,4-11,13H2,1-3H3,(H,22,27)
InChIKeyBJUXKIQNHFIIBT-UHFFFAOYSA-N
XLogP2.23
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate (CID 59529073) is tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2nc(Cl)cc(N3CCOCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is BJUXKIQNHFIIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O4/c1-20(2,3)30-19(28)26-6-4-14(5-7-26)18(27)22-13-16-23-15(21)12-17(24-16)25-8-10-29-11-9-25/h12,14H,4-11,13H2,1-3H3,(H,22,27).
What are the key properties of tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59529073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).