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

C20H27FN4O2 — CID 42613074

IUPACmethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C20H27FN4O2/c1-4-5-6-9-23-19-16(13(2)24-20(22)25-19)12-15-8-7-14(10-17(15)21)11-18(26)27-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyOHYUJDABQDCCFJ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.41
Rot. Bonds9

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

methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (PubChem CID 42613074) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
PubChem CID42613074
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C20H27FN4O2/c1-4-5-6-9-23-19-16(13(2)24-20(22)25-19)12-15-8-7-14(10-17(15)21)11-18(26)27-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyOHYUJDABQDCCFJ-UHFFFAOYSA-N
XLogP3.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (CID 42613074) is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F.
What is the InChIKey of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The InChIKey is OHYUJDABQDCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-4-5-6-9-23-19-16(13(2)24-20(22)25-19)12-15-8-7-14(10-17(15)21)11-18(26)27-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(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-fluorophenyl]acetate?
methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-fluorophenyl]acetate has a molecular weight of 374.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenyl]acetate is sourced from PubChem (CID 42613074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).