ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C28H44N4O2 — CID 171081837

IUPACethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC.CC(C)c1ncc(C(=O)NC2C(C)(C)CC2(C)C)cn1.CCCc1cc(O)ccc1C#N.[H][H]
InChIInChI=1S/C16H25N3O.C10H11NO.C2H6.H2/c1-10(2)12-17-7-11(8-18-12)13(20)19-14-15(3,4)9-16(14,5)6;1-2-3-8-6-10(12)5-4-9(8)7-11;1-2;/h7-8,10,14H,9H2,1-6H3,(H,19,20);4-6,12H,2-3H2,1H3;1-2H3;1H
InChIKeyMNOXYIUXXRDOEK-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.64
Rot. Bonds5

About ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 171081837) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Nameethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
PubChem CID171081837
Molecular FormulaC28H44N4O2
Molecular Weight468.69 g/mol
Exact Mass468.35
IUPAC Nameethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC.CC(C)c1ncc(C(=O)NC2C(C)(C)CC2(C)C)cn1.CCCc1cc(O)ccc1C#N.[H][H]
InChIInChI=1S/C16H25N3O.C10H11NO.C2H6.H2/c1-10(2)12-17-7-11(8-18-12)13(20)19-14-15(3,4)9-16(14,5)6;1-2-3-8-6-10(12)5-4-9(8)7-11;1-2;/h7-8,10,14H,9H2,1-6H3,(H,19,20);4-6,12H,2-3H2,1H3;1-2H3;1H
InChIKeyMNOXYIUXXRDOEK-UHFFFAOYSA-N
XLogP6.64
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-hydroxybenzonitrile;2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171070915
2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
CID 176992830
molecular hydrogen;N-(2,2,3,4,4-pentamethylcyclobutyl)-2-propan-2-ylpyrimidine-5-carboxamide
CID 176982669
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 177123129
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 176983424
N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
CID 176984874
N-[3-(4-cyano-3-ethoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyridine-2-carboxamide;molecular hydrogen
CID 176983973
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176982690
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-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
N-[3-(3-chloro-4-cyano-N-methylanilino)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 170669647

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The IUPAC name of ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 171081837) is ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The canonical SMILES for ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CC.CC(C)c1ncc(C(=O)NC2C(C)(C)CC2(C)C)cn1.CCCc1cc(O)ccc1C#N.[H][H].
What is the InChIKey of ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The InChIKey is MNOXYIUXXRDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.C10H11NO.C2H6.H2/c1-10(2)12-17-7-11(8-18-12)13(20)19-14-15(3,4)9-16(14,5)6;1-2-3-8-6-10(12)5-4-9(8)7-11;1-2;/h7-8,10,14H,9H2,1-6H3,(H,19,20);4-6,12H,2-3H2,1H3;1-2H3;1H.
What are the key properties of ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 468.69 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171081837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).