4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol

C25H30ClFN4O — CID 58199909

IUPAC4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C25H30ClFN4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3
InChIKeyXSPVFFNDIWAQTK-UHFFFAOYSA-N
MW456.99 g/mol
LogP4.99
Rot. Bonds11

About 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol

4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol (PubChem CID 58199909) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol
PubChem CID58199909
Molecular FormulaC25H30ClFN4O
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1
InChIInChI=1S/C25H30ClFN4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3
InChIKeyXSPVFFNDIWAQTK-UHFFFAOYSA-N
XLogP4.99
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Amino-4-phenylpyrimidin-5-yl)-2-chlorophenol
CID 134143159
2-Chloro-4-[2-[(4-hydroxycyclohexyl)amino]-4-phenylpyrimidin-5-yl]phenol
CID 134144288
4-[4-(4-Chlorophenyl)-2-pyrimidinyl]benzenol
CID 1475109
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
2-[5-(4-Chlorophenyl)-2-methylpyrimidin-4-yl]phenol
CID 135960799
2-chloro-6-[[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]methyl]phenol
CID 138020211
4-[2-[[5-Chloro-6-(1-fluoroethyl)pyrimidin-4-yl]amino]ethyl]phenol
CID 11011889
N4-(3-tert-butylphenyl)-N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060685
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol?
The IUPAC name of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol (CID 58199909) is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol.
What is the SMILES notation for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol?
The canonical SMILES for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol is CCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1.
What is the InChIKey of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol?
The InChIKey is XSPVFFNDIWAQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3.
What are the key properties of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol?
4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol has a molecular weight of 456.99 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol is sourced from PubChem (CID 58199909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).