tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C20H31N5O3 — CID 24962160

IUPACtert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(N)=O)ncn3)CC2)CC1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-10-6-15(7-11-25)14-4-8-24(9-5-14)17-12-16(18(21)26)22-13-23-17/h12-15H,4-11H2,1-3H3,(H2,21,26)
InChIKeyBTIQPFCPCJSRSN-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 24962160) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID24962160
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(N)=O)ncn3)CC2)CC1
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-10-6-15(7-11-25)14-4-8-24(9-5-14)17-12-16(18(21)26)22-13-23-17/h12-15H,4-11H2,1-3H3,(H2,21,26)
InChIKeyBTIQPFCPCJSRSN-UHFFFAOYSA-N
XLogP2.44
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 24962160) is tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3cc(C(N)=O)ncn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is BTIQPFCPCJSRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)25-10-6-15(7-11-25)14-4-8-24(9-5-14)17-12-16(18(21)26)22-13-23-17/h12-15H,4-11H2,1-3H3,(H2,21,26).
What are the key properties of tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-carbamoylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24962160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).