4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline

C21H28N4O3S — CID 59380128

IUPAC4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H28N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(2,3)29(26,27)17-8-9-17)23-20(24-19)15-4-6-16(22)7-5-15/h4-7,12,14,17H,8-11,13,22H2,1-3H3/t14-/m0/s1
InChIKeySLVZNPDLMYMCQU-AWEZNQCLSA-N
MW416.55 g/mol
LogP2.76
Rot. Bonds5

About 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline

4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline (PubChem CID 59380128) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
PubChem CID59380128
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H28N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(2,3)29(26,27)17-8-9-17)23-20(24-19)15-4-6-16(22)7-5-15/h4-7,12,14,17H,8-11,13,22H2,1-3H3/t14-/m0/s1
InChIKeySLVZNPDLMYMCQU-AWEZNQCLSA-N
XLogP2.76
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57462665
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68705162
1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462702
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
4-hydroxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]piperidine-1-carboxamide
CID 59380009
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 25175884
imino-methyl-[2-[6-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]propan-2-yl]-oxo-λ6-sulfane
CID 166756320
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline (CID 59380128) is 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)C2CC2)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
The InChIKey is SLVZNPDLMYMCQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(2,3)29(26,27)17-8-9-17)23-20(24-19)15-4-6-16(22)7-5-15/h4-7,12,14,17H,8-11,13,22H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline?
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline has a molecular weight of 416.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline is sourced from PubChem (CID 59380128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).