4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline

C19H20FN3O3S — CID 172809202

IUPAC4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline
SMILESCN1C=C(c2nc(S(C)(=O)=O)ncc2OCC2CC2)c2ccc(F)cc2C1
InChIInChI=1S/C19H20FN3O3S/c1-23-9-13-7-14(20)5-6-15(13)16(10-23)18-17(26-11-12-3-4-12)8-21-19(22-18)27(2,24)25/h5-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyRXVWDIOYZXQDML-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.64
Rot. Bonds5

About 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline

4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline (PubChem CID 172809202) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline
PubChem CID172809202
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline
SMILESCN1C=C(c2nc(S(C)(=O)=O)ncc2OCC2CC2)c2ccc(F)cc2C1
InChIInChI=1S/C19H20FN3O3S/c1-23-9-13-7-14(20)5-6-15(13)16(10-23)18-17(26-11-12-3-4-12)8-21-19(22-18)27(2,24)25/h5-8,10,12H,3-4,9,11H2,1-2H3
InChIKeyRXVWDIOYZXQDML-UHFFFAOYSA-N
XLogP2.64
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-methyl-5H-pyrido[4,3-d]pyrimidine
CID 118022605
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
3-[5-(cyclopropylmethoxy)-2-methylsulfinyl-4-pyridinyl]-6-fluoro-N-methyl-1H-inden-1-amine
CID 134310796
3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrazol-5-amine
CID 117407229
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
2-[5-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylimidazol-4-yl]pyridine-4-carbaldehyde
CID 118956700
5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
CID 178067329
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609177
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909653

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline (CID 172809202) is 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline is CN1C=C(c2nc(S(C)(=O)=O)ncc2OCC2CC2)c2ccc(F)cc2C1.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline?
The InChIKey is RXVWDIOYZXQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-23-9-13-7-14(20)5-6-15(13)16(10-23)18-17(26-11-12-3-4-12)8-21-19(22-18)27(2,24)25/h5-8,10,12H,3-4,9,11H2,1-2H3.
What are the key properties of 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline?
4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline has a molecular weight of 389.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline is sourced from PubChem (CID 172809202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).