N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline

C26H31FN4OS — CID 143633035

IUPACN-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline
SMILESCCCCNc1ccc(-c2nc(N3CCOC3)cc(C(C)(C)Sc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C26H31FN4OS/c1-4-5-14-28-21-10-6-19(7-11-21)25-29-23(17-24(30-25)31-15-16-32-18-31)26(2,3)33-22-12-8-20(27)9-13-22/h6-13,17,28H,4-5,14-16,18H2,1-3H3
InChIKeyDQAJFOVHELKGMP-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.32
Rot. Bonds9

About N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline

N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline (PubChem CID 143633035) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound NameN-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline
PubChem CID143633035
Molecular FormulaC26H31FN4OS
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC NameN-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline
SMILESCCCCNc1ccc(-c2nc(N3CCOC3)cc(C(C)(C)Sc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C26H31FN4OS/c1-4-5-14-28-21-10-6-19(7-11-21)25-29-23(17-24(30-25)31-15-16-32-18-31)26(2,3)33-22-12-8-20(27)9-13-22/h6-13,17,28H,4-5,14-16,18H2,1-3H3
InChIKeyDQAJFOVHELKGMP-UHFFFAOYSA-N
XLogP6.32
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[4-(2-hexan-2-ylsulfanylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143633197
1-cyclopropyl-3-[4-[4-morpholin-4-yl-6-(2-phenylsulfanylpropan-2-yl)pyrimidin-2-yl]phenyl]thiourea
CID 143742145
N-butyl-4-morpholin-4-ylaniline
CID 28675754
N-butyl-6-morpholin-4-ylpyridin-3-amine
CID 43724794
ethanamine;formaldehyde;4-[4-morpholin-4-yl-6-(2-propan-2-ylsulfanylpropan-2-yl)pyrimidin-2-yl]aniline
CID 143633131
4-[6-(2-methylsulfanylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 143742170
7-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]-N-hydroxyheptanamide
CID 142730894
4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]morpholine
CID 5091017
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
formamide;4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)aniline
CID 143633375
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfinylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143633078
[4-[4-(2-methylsulfonylsulfonylpropan-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]carbamic acid
CID 68978963

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline?
The IUPAC name of N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline (CID 143633035) is N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline.
What is the SMILES notation for N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline?
The canonical SMILES for N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline is CCCCNc1ccc(-c2nc(N3CCOC3)cc(C(C)(C)Sc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline?
The InChIKey is DQAJFOVHELKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-4-5-14-28-21-10-6-19(7-11-21)25-29-23(17-24(30-25)31-15-16-32-18-31)26(2,3)33-22-12-8-20(27)9-13-22/h6-13,17,28H,4-5,14-16,18H2,1-3H3.
What are the key properties of N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline?
N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline has a molecular weight of 466.63 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-[2-(4-fluorophenyl)sulfanylpropan-2-yl]-6-(1,3-oxazolidin-3-yl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 143633035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).