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

C24H35N5O3 — CID 42613076

IUPACmethyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNC(=O)Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C24H35N5O3/c1-4-5-6-12-27-23-20(17(2)28-24(25)29-23)11-8-13-26-21(30)15-18-9-7-10-19(14-18)16-22(31)32-3/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyLIXABKAVBPBYBQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.98
Rot. Bonds13

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

methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate (PubChem CID 42613076) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate
PubChem CID42613076
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Namemethyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCNC(=O)Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C24H35N5O3/c1-4-5-6-12-27-23-20(17(2)28-24(25)29-23)11-8-13-26-21(30)15-18-9-7-10-19(14-18)16-22(31)32-3/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyLIXABKAVBPBYBQ-UHFFFAOYSA-N
XLogP2.98
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate (CID 42613076) is methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCNC(=O)Cc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate?
The InChIKey is LIXABKAVBPBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-4-5-6-12-27-23-20(17(2)28-24(25)29-23)11-8-13-26-21(30)15-18-9-7-10-19(14-18)16-22(31)32-3/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate?
methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate has a molecular weight of 441.58 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 42613076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).