4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline

C23H25N5OS — CID 143741656

IUPAC4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccncc4)CCC3)n2)cc1
InChIInChI=1S/C23H25N5OS/c24-18-4-2-17(3-5-18)22-26-20(16-21(27-22)28-12-14-29-15-13-28)23(8-1-9-23)30-19-6-10-25-11-7-19/h2-7,10-11,16H,1,8-9,12-15,24H2
InChIKeyQWEBTVMNJQRIHO-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.13
Rot. Bonds5

About 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline

4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline (PubChem CID 143741656) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
PubChem CID143741656
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccncc4)CCC3)n2)cc1
InChIInChI=1S/C23H25N5OS/c24-18-4-2-17(3-5-18)22-26-20(16-21(27-22)28-12-14-29-15-13-28)23(8-1-9-23)30-19-6-10-25-11-7-19/h2-7,10-11,16H,1,8-9,12-15,24H2
InChIKeyQWEBTVMNJQRIHO-UHFFFAOYSA-N
XLogP4.13
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.13
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

4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741649
4-[4-[1-(2,4-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741509
N-methyl-4-[4-morpholin-4-yl-6-(1-pyridin-2-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline
CID 143741508
5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]pyridin-2-amine
CID 143742055
2-(4-aminophenyl)-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 143633269
4-[2-(3,4-dimethylphenyl)-6-(1-methylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine;ethane
CID 143741449
ethane;4-[4-(ethylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143633077
6-morpholin-4-yl-2-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 82170295
4-[4-morpholin-4-yl-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]aniline
CID 143633228
4-[2-chloro-6-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]pyrimidin-4-yl]morpholine
CID 143742020
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
CID 143741386
ethanamine;formaldehyde;4-[4-morpholin-4-yl-6-(2-propan-2-ylsulfanylpropan-2-yl)pyrimidin-2-yl]aniline
CID 143633131

Frequently Asked Questions

What is the IUPAC name of 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline (CID 143741656) is 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline is Nc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccncc4)CCC3)n2)cc1.
What is the InChIKey of 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline?
The InChIKey is QWEBTVMNJQRIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c24-18-4-2-17(3-5-18)22-26-20(16-21(27-22)28-12-14-29-15-13-28)23(8-1-9-23)30-19-6-10-25-11-7-19/h2-7,10-11,16H,1,8-9,12-15,24H2.
What are the key properties of 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline?
4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline has a molecular weight of 419.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-morpholin-4-yl-6-(1-pyridin-4-ylsulfanylcyclobutyl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 143741656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).