4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine

C22H21N7OS — CID 158128104

IUPAC4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
SMILESc1cc(Sc2ccc(-n3cnnn3)cc2)nc(Cc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H21N7OS/c1-3-18(28-11-13-30-14-12-28)4-2-17(1)15-21-23-10-9-22(25-21)31-20-7-5-19(6-8-20)29-16-24-26-27-29/h1-10,16H,11-15H2
InChIKeyFSKZCFOLGGFLJF-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.03
Rot. Bonds6

About 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine

4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine (PubChem CID 158128104) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
PubChem CID158128104
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
SMILESc1cc(Sc2ccc(-n3cnnn3)cc2)nc(Cc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H21N7OS/c1-3-18(28-11-13-30-14-12-28)4-2-17(1)15-21-23-10-9-22(25-21)31-20-7-5-19(6-8-20)29-16-24-26-27-29/h1-10,16H,11-15H2
InChIKeyFSKZCFOLGGFLJF-UHFFFAOYSA-N
XLogP3.03
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
CID 161282710
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
CID 160817173
N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 161009849
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55601396
5-amino-1-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491496
5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491738
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148796335
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
methane;4-methyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 159848365

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine (CID 158128104) is 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine is c1cc(Sc2ccc(-n3cnnn3)cc2)nc(Cc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine?
The InChIKey is FSKZCFOLGGFLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-3-18(28-11-13-30-14-12-28)4-2-17(1)15-21-23-10-9-22(25-21)31-20-7-5-19(6-8-20)29-16-24-26-27-29/h1-10,16H,11-15H2.
What are the key properties of 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine?
4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine has a molecular weight of 431.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 158128104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).