methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate

C20H28N4O3 — CID 74821185

IUPACmethyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C20H28N4O3/c1-4-5-16(12-25)23-19-17(13(2)22-20(21)24-19)10-14-6-8-15(9-7-14)11-18(26)27-3/h6-9,16,25H,4-5,10-12H2,1-3H3,(H3,21,22,23,24)
InChIKeyGFWDCEMUNCSYLF-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.25
Rot. Bonds9

About methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate

methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 74821185) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID74821185
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Namemethyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C20H28N4O3/c1-4-5-16(12-25)23-19-17(13(2)22-20(21)24-19)10-14-6-8-15(9-7-14)11-18(26)27-3/h6-9,16,25H,4-5,10-12H2,1-3H3,(H3,21,22,23,24)
InChIKeyGFWDCEMUNCSYLF-UHFFFAOYSA-N
XLogP2.25
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
CID 68955266
1-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-4-methylpiperazin-2-one
CID 67702618
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-6-(dimethylamino)hexanoic acid
CID 71179171
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(dimethylamino)methyl]phenol
CID 77323058
2-[(2-amino-6-methylpyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 122585046
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
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-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
methyl 2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]quinazoline-7-carboxylate
CID 71041916
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (CID 74821185) is methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is CCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is GFWDCEMUNCSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-5-16(12-25)23-19-17(13(2)22-20(21)24-19)10-14-6-8-15(9-7-14)11-18(26)27-3/h6-9,16,25H,4-5,10-12H2,1-3H3,(H3,21,22,23,24).
What are the key properties of methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 74821185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).