N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C18H22FN3O4S — CID 69116179

IUPACN-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C1COCO1
InChIInChI=1S/C18H22FN3O4S/c1-11(2)16-15(14-9-25-10-26-14)17(12-5-7-13(19)8-6-12)21-18(20-16)22(3)27(4,23)24/h5-8,11,14H,9-10H2,1-4H3
InChIKeyLNQBCAPNGCBKAO-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.85
Rot. Bonds5

About N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 69116179) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID69116179
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C1COCO1
InChIInChI=1S/C18H22FN3O4S/c1-11(2)16-15(14-9-25-10-26-14)17(12-5-7-13(19)8-6-12)21-18(20-16)22(3)27(4,23)24/h5-8,11,14H,9-10H2,1-4H3
InChIKeyLNQBCAPNGCBKAO-UHFFFAOYSA-N
XLogP2.85
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 69116179) is N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C1COCO1.
What is the InChIKey of N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is LNQBCAPNGCBKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-11(2)16-15(14-9-25-10-26-14)17(12-5-7-13(19)8-6-12)21-18(20-16)22(3)27(4,23)24/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 395.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 69116179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).