2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

C30H44ClN5O3 — CID 163268180

IUPAC2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1nc(N2CCC(CO)CC2)nc(C)c1C(N)=O
InChIInChI=1S/C15H18ClNO.C13H20N4O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;1-8-11(12(14)19)9(2)16-13(15-8)17-5-3-10(7-18)4-6-17;1-2/h5-7,13H,9H2,1-4H3;10,18H,3-7H2,1-2H3,(H2,14,19);1-2H3
InChIKeyRHWNXFURLZNDKO-UHFFFAOYSA-N
MW558.17 g/mol
LogP5.84
Rot. Bonds5

About 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 163268180) has the molecular formula C30H44ClN5O3 and a molecular weight of 558.17 g/mol. Its IUPAC name is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID163268180
Molecular FormulaC30H44ClN5O3
Molecular Weight558.17 g/mol
Exact Mass557.31
IUPAC Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1nc(N2CCC(CO)CC2)nc(C)c1C(N)=O
InChIInChI=1S/C15H18ClNO.C13H20N4O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;1-8-11(12(14)19)9(2)16-13(15-8)17-5-3-10(7-18)4-6-17;1-2/h5-7,13H,9H2,1-4H3;10,18H,3-7H2,1-2H3,(H2,14,19);1-2H3
InChIKeyRHWNXFURLZNDKO-UHFFFAOYSA-N
XLogP5.84
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-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-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethoxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176982435
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 169195425
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
4-[3-[(4-aminopiperidin-1-yl)amino]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 163853273
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
CID 176984118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide (CID 163268180) is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is CC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.Cc1nc(N2CCC(CO)CC2)nc(C)c1C(N)=O.
What is the InChIKey of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is RHWNXFURLZNDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO.C13H20N4O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;1-8-11(12(14)19)9(2)16-13(15-8)17-5-3-10(7-18)4-6-17;1-2/h5-7,13H,9H2,1-4H3;10,18H,3-7H2,1-2H3,(H2,14,19);1-2H3.
What are the key properties of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide?
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 558.17 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 163268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).