2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C20H22Cl2N4O2 — CID 171070915

IUPAC2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.N#Cc1ccc(O)cc1Cl
InChIInChI=1S/C13H18ClN3O.C7H4ClNO/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;8-7-3-6(10)2-1-5(7)4-9/h5-6,10H,7H2,1-4H3,(H,17,18);1-3,10H
InChIKeyXQQYGXLJQHHTFI-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.60
Rot. Bonds2

About 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 171070915) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
PubChem CID171070915
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.N#Cc1ccc(O)cc1Cl
InChIInChI=1S/C13H18ClN3O.C7H4ClNO/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;8-7-3-6(10)2-1-5(7)4-9/h5-6,10H,7H2,1-4H3,(H,17,18);1-3,10H
InChIKeyXQQYGXLJQHHTFI-UHFFFAOYSA-N
XLogP4.60
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
CID 176992830
ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171081837
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
N-[3-(3-chloro-4-cyano-N-methylanilino)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 170669647
2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171081231
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
CID 176982752
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 171070915) is 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.N#Cc1ccc(O)cc1Cl.
What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The InChIKey is XQQYGXLJQHHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O.C7H4ClNO/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;8-7-3-6(10)2-1-5(7)4-9/h5-6,10H,7H2,1-4H3,(H,17,18);1-3,10H.
What are the key properties of 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171070915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).