3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C24H37N5O2 — CID 42613238

IUPAC3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN(C)C)cc1
InChIInChI=1S/C24H37N5O2/c1-5-6-7-13-26-23-21(18(2)27-24(25)28-23)16-19-9-11-20(12-10-19)17-22(30)31-15-8-14-29(3)4/h9-12H,5-8,13-17H2,1-4H3,(H3,25,26,27,28)
InChIKeyFXQAXZWSLMXANH-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.60
Rot. Bonds13

About 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613238) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613238
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN(C)C)cc1
InChIInChI=1S/C24H37N5O2/c1-5-6-7-13-26-23-21(18(2)27-24(25)28-23)16-19-9-11-20(12-10-19)17-22(30)31-15-8-14-29(3)4/h9-12H,5-8,13-17H2,1-4H3,(H3,25,26,27,28)
InChIKeyFXQAXZWSLMXANH-UHFFFAOYSA-N
XLogP3.60
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric acid methyl ester
CID 10266000
4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 49779995
Ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
CID 44526637
4-[[[4-Methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724382
4-[[[4-(Cyclohexylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724777
Methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
CID 42612991
Methyl 2-(3-((N-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)-3-(dimethylamino)propanamido)methyl)phenyl)acetate
CID 42612992
(S)-Methyl 2-(4-((3-(2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl)propylamino)methyl)phenyl)acetate
CID 42612994
methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
CID 42613071
Methyl 2-(3-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)phenyl)acetate
CID 42613072
Methyl 2-(4-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)-3-fluorophenyl)acetate
CID 42613074
Methyl 2-(4-(2-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propylamino)-2-oxoethyl)phenyl)acetate
CID 42613075

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613238) is 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCN(C)C)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is FXQAXZWSLMXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-5-6-7-13-26-23-21(18(2)27-24(25)28-23)16-19-9-11-20(12-10-19)17-22(30)31-15-8-14-29(3)4/h9-12H,5-8,13-17H2,1-4H3,(H3,25,26,27,28).
What are the key properties of 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 427.59 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).