5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine

C23H27BrN4OS — CID 10277901

IUPAC5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Nc2ncc(Br)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C23H27BrN4OS/c1-23(2,3)26-14-7-15-29-18-12-10-17(11-13-18)27-22-25-16-20(24)21(28-22)30-19-8-5-4-6-9-19/h4-6,8-13,16,26H,7,14-15H2,1-3H3,(H,25,27,28)
InChIKeyYMORYLKXFLLEGK-UHFFFAOYSA-N
MW487.47 g/mol
LogP6.29
Rot. Bonds9

About 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine

5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine (PubChem CID 10277901) has the molecular formula C23H27BrN4OS and a molecular weight of 487.47 g/mol. Its IUPAC name is 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
PubChem CID10277901
Molecular FormulaC23H27BrN4OS
Molecular Weight487.47 g/mol
Exact Mass486.11
IUPAC Name5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Nc2ncc(Br)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/C23H27BrN4OS/c1-23(2,3)26-14-7-15-29-18-12-10-17(11-13-18)27-22-25-16-20(24)21(28-22)30-19-8-5-4-6-9-19/h4-6,8-13,16,26H,7,14-15H2,1-3H3,(H,25,27,28)
InChIKeyYMORYLKXFLLEGK-UHFFFAOYSA-N
XLogP6.29
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
N'-tert-butyl-N-(2-phenoxyethyl)propane-1,3-diamine
CID 115574633
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861
5-methyl-4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117093089
[5-bromo-4-(2-phenoxyethoxy)pyrimidin-2-yl]hydrazine
CID 80908991
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
1-[5-bromo-2-[4-(pyrimidin-2-ylamino)anilino]pyrimidin-4-yl]oxy-2-methylpropan-2-ol
CID 143697320
1-[4-[[5-bromo-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-yl]amino]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 21300395
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
4-N-(2-phenoxyethyl)-2-N-phenylpyrimidine-2,4-diamine
CID 117083720
4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
CID 79400626

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine (CID 10277901) is 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine is CC(C)(C)NCCCOc1ccc(Nc2ncc(Br)c(Sc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine?
The InChIKey is YMORYLKXFLLEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4OS/c1-23(2,3)26-14-7-15-29-18-12-10-17(11-13-18)27-22-25-16-20(24)21(28-22)30-19-8-5-4-6-9-19/h4-6,8-13,16,26H,7,14-15H2,1-3H3,(H,25,27,28).
What are the key properties of 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine?
5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine has a molecular weight of 487.47 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[3-(tert-butylamino)propoxy]phenyl]-4-phenylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 10277901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).