N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide

C16H19FN4O5S2 — CID 143348054

IUPACN'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide
SMILESCC(C)c1nc(N(C)S(=O)(=O)CS(N)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C16H19FN4O5S2/c1-10(2)14-13(8-22)15(11-4-6-12(17)7-5-11)20-16(19-14)21(3)28(25,26)9-27(18,23)24/h4-8,10H,9H2,1-3H3,(H2,18,23,24)
InChIKeyVASNLQKZCKWULG-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.23
Rot. Bonds7

About N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide

N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide (PubChem CID 143348054) has the molecular formula C16H19FN4O5S2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide.

Molecular Properties

Compound NameN'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide
PubChem CID143348054
Molecular FormulaC16H19FN4O5S2
Molecular Weight430.48 g/mol
Exact Mass430.08
IUPAC NameN'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide
SMILESCC(C)c1nc(N(C)S(=O)(=O)CS(N)(=O)=O)nc(-c2ccc(F)cc2)c1C=O
InChIInChI=1S/C16H19FN4O5S2/c1-10(2)14-13(8-22)15(11-4-6-12(17)7-5-11)20-16(19-14)21(3)28(25,26)9-27(18,23)24/h4-8,10H,9H2,1-3H3,(H2,18,23,24)
InChIKeyVASNLQKZCKWULG-UHFFFAOYSA-N
XLogP1.23
TPSA140.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 157305110
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 86621232
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
N-[4-(4-fluorophenyl)-5-(4-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 89480634
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
CID 58589629
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
CID 67357301
N-[5-[(E,3S,5S)-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;tungsten
CID 58813326
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
CID 69110666

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide?
The IUPAC name of N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide (CID 143348054) is N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide.
What is the SMILES notation for N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide?
The canonical SMILES for N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide is CC(C)c1nc(N(C)S(=O)(=O)CS(N)(=O)=O)nc(-c2ccc(F)cc2)c1C=O.
What is the InChIKey of N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide?
The InChIKey is VASNLQKZCKWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5S2/c1-10(2)14-13(8-22)15(11-4-6-12(17)7-5-11)20-16(19-14)21(3)28(25,26)9-27(18,23)24/h4-8,10H,9H2,1-3H3,(H2,18,23,24).
What are the key properties of N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide?
N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide has a molecular weight of 430.48 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide is sourced from PubChem (CID 143348054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).