2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

C20H22Cl2N4O2 — CID 176982931

IUPAC2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1cnc(Cl)nc1
InChIInChI=1S/C15H18ClNO.C5H4ClN3O/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;6-5-8-1-3(2-9-5)4(7)10/h5-7,13H,9H2,1-4H3;1-2H,(H2,7,10)
InChIKeyBVGONHZJXZSAGH-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.64
Rot. Bonds3

About 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile

2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (PubChem CID 176982931) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.

Molecular Properties

Compound Name2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
PubChem CID176982931
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
SMILESCC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1cnc(Cl)nc1
InChIInChI=1S/C15H18ClNO.C5H4ClN3O/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;6-5-8-1-3(2-9-5)4(7)10/h5-7,13H,9H2,1-4H3;1-2H,(H2,7,10)
InChIKeyBVGONHZJXZSAGH-UHFFFAOYSA-N
XLogP4.64
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
CID 176984118
6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
CID 162688901
2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171070915
2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 154629182
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-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;6-[4-[4-[(E,1Z)-7-formamido-1-(formylhydrazinylidene)-4-methyl-7-oxohept-2-en-2-yl]piperazin-1-yl]butyl]pyridine-3-carboxamide
CID 142409584
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The IUPAC name of 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile (CID 176982931) is 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile.
What is the SMILES notation for 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The canonical SMILES for 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1cnc(Cl)nc1.
What is the InChIKey of 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
The InChIKey is BVGONHZJXZSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO.C5H4ClN3O/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;6-5-8-1-3(2-9-5)4(7)10/h5-7,13H,9H2,1-4H3;1-2H,(H2,7,10).
What are the key properties of 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile?
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile has a molecular weight of 421.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile is sourced from PubChem (CID 176982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).