3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid

C19H26N4O4 — CID 134572646

IUPAC3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1Cc1c(C)nc(N)nc1NCCCO
InChIInChI=1S/C19H26N4O4/c1-12-15(18(21-8-3-9-24)23-19(20)22-12)11-14-6-4-13(5-7-17(25)26)10-16(14)27-2/h4,6,10,24H,3,5,7-9,11H2,1-2H3,(H,25,26)(H3,20,21,22,23)
InChIKeyVCQHDVATJFNYDM-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.78
Rot. Bonds10

About 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid

3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid (PubChem CID 134572646) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
PubChem CID134572646
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)ccc1Cc1c(C)nc(N)nc1NCCCO
InChIInChI=1S/C19H26N4O4/c1-12-15(18(21-8-3-9-24)23-19(20)22-12)11-14-6-4-13(5-7-17(25)26)10-16(14)27-2/h4,6,10,24H,3,5,7-9,11H2,1-2H3,(H,25,26)(H3,20,21,22,23)
InChIKeyVCQHDVATJFNYDM-UHFFFAOYSA-N
XLogP1.78
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
[4-[[2-amino-5-[[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-1,1-difluorobutyl]phosphonic acid
CID 66634716
2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
CID 175327895
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid
CID 163811545
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
methyl 3-[[4-[[2-amino-4-methyl-6-[(2,4,6-trimethylphenyl)methylamino]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]imidazole-4-carboxylate
CID 158477800
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
CID 134572360
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid (CID 134572646) is 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)ccc1Cc1c(C)nc(N)nc1NCCCO.
What is the InChIKey of 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid?
The InChIKey is VCQHDVATJFNYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-12-15(18(21-8-3-9-24)23-19(20)22-12)11-14-6-4-13(5-7-17(25)26)10-16(14)27-2/h4,6,10,24H,3,5,7-9,11H2,1-2H3,(H,25,26)(H3,20,21,22,23).
What are the key properties of 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid?
3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 134572646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).