2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide

C13H22FN5O2 — CID 80786591

IUPAC2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCCCNc1ncc(F)c(N(C)CC(=O)NCCOC)n1
InChIInChI=1S/C13H22FN5O2/c1-4-5-16-13-17-8-10(14)12(18-13)19(2)9-11(20)15-6-7-21-3/h8H,4-7,9H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyKTGZIXXIBPCBLQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.64
Rot. Bonds9

About 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide

2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 80786591) has the molecular formula C13H22FN5O2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID80786591
Molecular FormulaC13H22FN5O2
Molecular Weight299.35 g/mol
Exact Mass299.18
IUPAC Name2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCCCNc1ncc(F)c(N(C)CC(=O)NCCOC)n1
InChIInChI=1S/C13H22FN5O2/c1-4-5-16-13-17-8-10(14)12(18-13)19(2)9-11(20)15-6-7-21-3/h8H,4-7,9H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyKTGZIXXIBPCBLQ-UHFFFAOYSA-N
XLogP0.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide (CID 80786591) is 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide is CCCNc1ncc(F)c(N(C)CC(=O)NCCOC)n1.
What is the InChIKey of 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is KTGZIXXIBPCBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN5O2/c1-4-5-16-13-17-8-10(14)12(18-13)19(2)9-11(20)15-6-7-21-3/h8H,4-7,9H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide?
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 299.35 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 80786591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).