1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide

C21H28ClN5O2 — CID 133400612

IUPAC1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
SMILESCOCc1cc(N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,3)20-24-16(13-29-4)10-18(26-20)27-9-5-6-14(12-27)19(28)25-17-8-7-15(22)11-23-17/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,23,25,28)
InChIKeyDNCUNWUGQUTABJ-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 133400612) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
PubChem CID133400612
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
SMILESCOCc1cc(N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,3)20-24-16(13-29-4)10-18(26-20)27-9-5-6-14(12-27)19(28)25-17-8-7-15(22)11-23-17/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,23,25,28)
InChIKeyDNCUNWUGQUTABJ-UHFFFAOYSA-N
XLogP3.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 133400557
(3S)-N-(5-chloro-2-pyridinyl)-1-(4-methoxypyrimidin-2-yl)piperidine-3-carboxamide
CID 124880924
N-(5-chloro-2-pyridinyl)-1-(5-cyanopyrazin-2-yl)piperidine-3-carboxamide
CID 133291293
1-(2-chloro-4-pyridinyl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133359806
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
CID 133401629
1-benzyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 60565468
N-(5-chloro-2-pyridinyl)-1-(6-pyrazol-1-ylpyrazin-2-yl)piperidine-3-carboxamide
CID 55922538
1-(1H-benzimidazol-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133409751
N-(5-chloro-2-pyridinyl)-1-propan-2-ylpiperidine-3-carboxamide
CID 166193179
2-tert-butyl-4-(methoxymethyl)-6-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
CID 133401848
N-(5-chloro-2-pyridinyl)-1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 55816155
1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 103197437

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide (CID 133400612) is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide is COCc1cc(N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)nc(C(C)(C)C)n1.
What is the InChIKey of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is DNCUNWUGQUTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-21(2,3)20-24-16(13-29-4)10-18(26-20)27-9-5-6-14(12-27)19(28)25-17-8-7-15(22)11-23-17/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,23,25,28).
What are the key properties of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide?
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 133400612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).