2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid

C20H27FN4O3 — CID 68955266

IUPAC2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C20H27FN4O3/c1-3-4-15(7-8-26)24-19-16(12(2)23-20(22)25-19)11-14-6-5-13(9-17(14)21)10-18(27)28/h5-6,9,15,26H,3-4,7-8,10-11H2,1-2H3,(H,27,28)(H3,22,23,24,25)
InChIKeyRABMPYHOLRQLTE-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.69
Rot. Bonds10

About 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid

2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid (PubChem CID 68955266) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
PubChem CID68955266
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C20H27FN4O3/c1-3-4-15(7-8-26)24-19-16(12(2)23-20(22)25-19)11-14-6-5-13(9-17(14)21)10-18(27)28/h5-6,9,15,26H,3-4,7-8,10-11H2,1-2H3,(H,27,28)(H3,22,23,24,25)
InChIKeyRABMPYHOLRQLTE-UHFFFAOYSA-N
XLogP2.69
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid with MolForge

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Related Compounds

2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(dimethylamino)methyl]phenol
CID 77323058
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
CID 138577907
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid
CID 71179171
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
CID 87444824
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid (CID 68955266) is 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid is CCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid?
The InChIKey is RABMPYHOLRQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-3-4-15(7-8-26)24-19-16(12(2)23-20(22)25-19)11-14-6-5-13(9-17(14)21)10-18(27)28/h5-6,9,15,26H,3-4,7-8,10-11H2,1-2H3,(H,27,28)(H3,22,23,24,25).
What are the key properties of 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid?
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid has a molecular weight of 390.46 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 68955266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).