N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate

C19H26N4O4S — CID 162334376

IUPACN-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
SMILESCn1cc(-c2nc(NS(C)=O)ncc2OCC2CC2)c2c(c1=O)CCCC2.O
InChIInChI=1S/C19H24N4O3S.H2O/c1-23-10-15(13-5-3-4-6-14(13)18(23)24)17-16(26-11-12-7-8-12)9-20-19(21-17)22-27(2)25;/h9-10,12H,3-8,11H2,1-2H3,(H,20,21,22);1H2
InChIKeyHSQLEZBNADKAED-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.39
Rot. Bonds6

About N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate

N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate (PubChem CID 162334376) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate.

Molecular Properties

Compound NameN-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
PubChem CID162334376
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
SMILESCn1cc(-c2nc(NS(C)=O)ncc2OCC2CC2)c2c(c1=O)CCCC2.O
InChIInChI=1S/C19H24N4O3S.H2O/c1-23-10-15(13-5-3-4-6-14(13)18(23)24)17-16(26-11-12-7-8-12)9-20-19(21-17)22-27(2)25;/h9-10,12H,3-8,11H2,1-2H3,(H,20,21,22);1H2
InChIKeyHSQLEZBNADKAED-UHFFFAOYSA-N
XLogP1.39
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate?
The IUPAC name of N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate (CID 162334376) is N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate.
What is the SMILES notation for N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate?
The canonical SMILES for N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate is Cn1cc(-c2nc(NS(C)=O)ncc2OCC2CC2)c2c(c1=O)CCCC2.O.
What is the InChIKey of N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate?
The InChIKey is HSQLEZBNADKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.H2O/c1-23-10-15(13-5-3-4-6-14(13)18(23)24)17-16(26-11-12-7-8-12)9-20-19(21-17)22-27(2)25;/h9-10,12H,3-8,11H2,1-2H3,(H,20,21,22);1H2.
What are the key properties of N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate?
N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate has a molecular weight of 406.51 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate is sourced from PubChem (CID 162334376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).