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

C21H25ClN4O3 — CID 176992830

IUPAC2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.COc1cc(O)ccc1C#N
InChIInChI=1S/C13H18ClN3O.C8H7NO2/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;1-11-8-4-7(10)3-2-6(8)5-9/h5-6,10H,7H2,1-4H3,(H,17,18);2-4,10H,1H3
InChIKeyHUAMIPMLONUHOX-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.96
Rot. Bonds3

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

2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile (PubChem CID 176992830) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
PubChem CID176992830
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.COc1cc(O)ccc1C#N
InChIInChI=1S/C13H18ClN3O.C8H7NO2/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;1-11-8-4-7(10)3-2-6(8)5-9/h5-6,10H,7H2,1-4H3,(H,17,18);2-4,10H,1H3
InChIKeyHUAMIPMLONUHOX-UHFFFAOYSA-N
XLogP3.96
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171070915
ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171081837
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
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
4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane
CID 176992989
4-cyano-3-methoxybenzoyl chloride
CID 45081742
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176983546
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
CID 170683290
5-chloro-N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]pyridine-2-carboxamide
CID 176992974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile (CID 176992830) is 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile is CC1(C)CC(C)(C)C1NC(=O)c1cnc(Cl)nc1.COc1cc(O)ccc1C#N.
What is the InChIKey of 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile?
The InChIKey is HUAMIPMLONUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O.C8H7NO2/c1-12(2)7-13(3,4)10(12)17-9(18)8-5-15-11(14)16-6-8;1-11-8-4-7(10)3-2-6(8)5-9/h5-6,10H,7H2,1-4H3,(H,17,18);2-4,10H,1H3.
What are the key properties of 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile?
2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile has a molecular weight of 416.91 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 176992830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).