N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C20H27N3O4S — CID 136535403

IUPACN-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCCOC1CC(O)(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)C1(C)C
InChIInChI=1S/C20H27N3O4S/c1-6-26-14-10-20(25,19(14,3)4)11-21-17(24)15-12(2)22-16(23-18(15)28-5)13-8-7-9-27-13/h7-9,14,25H,6,10-11H2,1-5H3,(H,21,24)
InChIKeyLOKBMQCPGSTRGO-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.06
Rot. Bonds7

About N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 136535403) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID136535403
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCCOC1CC(O)(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)C1(C)C
InChIInChI=1S/C20H27N3O4S/c1-6-26-14-10-20(25,19(14,3)4)11-21-17(24)15-12(2)22-16(23-18(15)28-5)13-8-7-9-27-13/h7-9,14,25H,6,10-11H2,1-5H3,(H,21,24)
InChIKeyLOKBMQCPGSTRGO-UHFFFAOYSA-N
XLogP3.06
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 136535403) is N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CCOC1CC(O)(CNC(=O)c2c(C)nc(-c3ccco3)nc2SC)C1(C)C.
What is the InChIKey of N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is LOKBMQCPGSTRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-6-26-14-10-20(25,19(14,3)4)11-21-17(24)15-12(2)22-16(23-18(15)28-5)13-8-7-9-27-13/h7-9,14,25H,6,10-11H2,1-5H3,(H,21,24).
What are the key properties of N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 136535403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).