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

C18H22FN3O4S — CID 12001992

IUPACN-[5-(1,3-dioxolan-2-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)c1C1OCCO1
InChIInChI=1S/C18H22FN3O4S/c1-11(2)15-14(17-25-9-10-26-17)16(12-5-7-13(19)8-6-12)21-18(20-15)22(3)27(4,23)24/h5-8,11,17H,9-10H2,1-4H3
InChIKeyKNRQCGNZEZNSEG-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.85
Rot. Bonds5

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

N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 12001992) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID12001992
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-[5-(1,3-dioxolan-2-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)c1C1OCCO1
InChIInChI=1S/C18H22FN3O4S/c1-11(2)15-14(17-25-9-10-26-17)16(12-5-7-13(19)8-6-12)21-18(20-15)22(3)27(4,23)24/h5-8,11,17H,9-10H2,1-4H3
InChIKeyKNRQCGNZEZNSEG-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-propan-2-yloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928592
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928486
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928487
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46928593
N-(5-(2-((2S,4R)-4-(Benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)vinyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 46932558
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46932647
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-6-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46932648
N-(4-(4-fluorophenyl)-5-(hydroxymethyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
CID 9819937
Methyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinecarboxylate
CID 9929821
Ethyl 4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylate
CID 22259911
N-[4-(4-fluorophenyl)-5-(1-hydroxyethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 45256572
N-[4-(4-fluorophenyl)-5-(1-hydroxybut-3-enyl)-6-isopropyl-pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 54765061

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 12001992) is N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(1,3-dioxolan-2-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)c1C1OCCO1.
What is the InChIKey of N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is KNRQCGNZEZNSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-11(2)15-14(17-25-9-10-26-17)16(12-5-7-13(19)8-6-12)21-18(20-15)22(3)27(4,23)24/h5-8,11,17H,9-10H2,1-4H3.
What are the key properties of N-[5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-(1,3-dioxolan-2-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-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 12001992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).