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

C22H29ClN4O3 — CID 133400557

IUPAC1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCOCc1cc(N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)21-24-16(13-30-4)12-19(26-21)27-9-7-14(8-10-27)20(29)25-17-11-15(23)5-6-18(17)28/h5-6,11-12,14,28H,7-10,13H2,1-4H3,(H,25,29)
InChIKeyNGBJWWFABHQUKY-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.13
Rot. Bonds5

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

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 133400557) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID133400557
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCOCc1cc(N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)21-24-16(13-30-4)12-19(26-21)27-9-7-14(8-10-27)20(29)25-17-11-15(23)5-6-18(17)28/h5-6,11-12,14,28H,7-10,13H2,1-4H3,(H,25,29)
InChIKeyNGBJWWFABHQUKY-UHFFFAOYSA-N
XLogP4.13
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133400612
N-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxamide
CID 111113313
2-tert-butyl-4-(methoxymethyl)-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 133402488
N-(5-chloro-2-hydroxyphenyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperidine-4-carboxamide
CID 133283594
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]pyrrolidin-2-one
CID 133401351
N-(5-chloro-2-hydroxyphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 2953828
methyl (2R)-2-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl]piperidin-1-yl]propanoate
CID 124594809
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 84589613
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 52682709
2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
CID 133400574
2-tert-butyl-4-(methoxymethyl)-6-[4-(3-methoxyphenyl)piperidin-1-yl]pyrimidine
CID 133405273
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133402713

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (CID 133400557) is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide is COCc1cc(N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is NGBJWWFABHQUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-22(2,3)21-24-16(13-30-4)12-19(26-21)27-9-7-14(8-10-27)20(29)25-17-11-15(23)5-6-18(17)28/h5-6,11-12,14,28H,7-10,13H2,1-4H3,(H,25,29).
What are the key properties of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 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-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 133400557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).