4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate

C25H39N5O3 — CID 87444252

IUPAC4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCC(C)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIInChI=1S/C25H39N5O3/c1-6-9-18(2)30(32)24-22(19(3)27-25(26)28-24)16-20-10-12-21(13-11-20)17-23(31)33-15-8-7-14-29(4)5/h10-13,18,32H,6-9,14-17H2,1-5H3,(H2,26,27,28)
InChIKeySDNMWENRTZPXIB-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.77
Rot. Bonds13

About 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate

4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 87444252) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID87444252
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCC(C)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIInChI=1S/C25H39N5O3/c1-6-9-18(2)30(32)24-22(19(3)27-25(26)28-24)16-20-10-12-21(13-11-20)17-23(31)33-15-8-7-14-29(4)5/h10-13,18,32H,6-9,14-17H2,1-5H3,(H2,26,27,28)
InChIKeySDNMWENRTZPXIB-UHFFFAOYSA-N
XLogP3.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 87453472
ethyl 2-[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
CID 87444824
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
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 42613469
4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate
CID 71257382
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid
CID 137353388
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate (CID 87444252) is 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is CCCC(C)N(O)c1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1.
What is the InChIKey of 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is SDNMWENRTZPXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-6-9-18(2)30(32)24-22(19(3)27-25(26)28-24)16-20-10-12-21(13-11-20)17-23(31)33-15-8-7-14-29(4)5/h10-13,18,32H,6-9,14-17H2,1-5H3,(H2,26,27,28).
What are the key properties of 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate?
4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 457.62 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 2-[4-[[2-amino-4-[hydroxy(pentan-2-yl)amino]-6-methylpyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 87444252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).