[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid

C19H24N4O7S2 — CID 68978963

IUPAC[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
SMILESCC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)O)cc2)n1)S(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C19H24N4O7S2/c1-19(2,32(28,29)31(3,26)27)15-12-16(23-8-10-30-11-9-23)22-17(21-15)13-4-6-14(7-5-13)20-18(24)25/h4-7,12,20H,8-11H2,1-3H3,(H,24,25)
InChIKeyMKXBEDQTHSSNFU-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.68
Rot. Bonds6

About [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid

[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid (PubChem CID 68978963) has the molecular formula C19H24N4O7S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
PubChem CID68978963
Molecular FormulaC19H24N4O7S2
Molecular Weight484.56 g/mol
Exact Mass484.11
IUPAC Name[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
SMILESCC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)O)cc2)n1)S(=O)(=O)S(C)(=O)=O
InChIInChI=1S/C19H24N4O7S2/c1-19(2,32(28,29)31(3,26)27)15-12-16(23-8-10-30-11-9-23)22-17(21-15)13-4-6-14(7-5-13)20-18(24)25/h4-7,12,20H,8-11H2,1-3H3,(H,24,25)
InChIKeyMKXBEDQTHSSNFU-UHFFFAOYSA-N
XLogP1.68
TPSA155.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633032
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
4-hydroxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]piperidine-1-carboxamide
CID 59380009
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
phenyl N-[4-[4-(2-cyclohexylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamate
CID 143633117
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
4-[2-methyl-6-(2-methylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 147484596
1-(2-hydroxyethyl)-3-[4-[4-[2-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143742041
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid?
The IUPAC name of [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid (CID 68978963) is [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid is CC(C)(c1cc(N2CCOCC2)nc(-c2ccc(NC(=O)O)cc2)n1)S(=O)(=O)S(C)(=O)=O.
What is the InChIKey of [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid?
The InChIKey is MKXBEDQTHSSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S2/c1-19(2,32(28,29)31(3,26)27)15-12-16(23-8-10-30-11-9-23)22-17(21-15)13-4-6-14(7-5-13)20-18(24)25/h4-7,12,20H,8-11H2,1-3H3,(H,24,25).
What are the key properties of [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid?
[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid has a molecular weight of 484.56 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 68978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).