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

C21H30N4O3 — CID 42613073

IUPACmethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C21H30N4O3/c1-5-6-7-10-23-20-17(14(2)24-21(22)25-20)13-16-9-8-15(11-18(16)27-3)12-19(26)28-4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H3,22,23,24,25)
InChIKeyHIWQJYAWHHVTCG-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.28
Rot. Bonds10

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

methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (PubChem CID 42613073) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
PubChem CID42613073
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIInChI=1S/C21H30N4O3/c1-5-6-7-10-23-20-17(14(2)24-21(22)25-20)13-16-9-8-15(11-18(16)27-3)12-19(26)28-4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H3,22,23,24,25)
InChIKeyHIWQJYAWHHVTCG-UHFFFAOYSA-N
XLogP3.28
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate (CID 42613073) is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
The InChIKey is HIWQJYAWHHVTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-6-7-10-23-20-17(14(2)24-21(22)25-20)13-16-9-8-15(11-18(16)27-3)12-19(26)28-4/h8-9,11H,5-7,10,12-13H2,1-4H3,(H3,22,23,24,25).
What are the key properties of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate?
methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate has a molecular weight of 386.50 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate is sourced from PubChem (CID 42613073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).