[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C20H17FN4O2 — CID 135401115

IUPAC[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C20H17FN4O2/c1-11-2-4-13(15(21)8-11)19(27)12-3-5-17(26)14(9-12)16-10-18(25-6-7-25)24-20(22)23-16/h2-5,8-10,26H,6-7H2,1H3,(H2,22,23,24)
InChIKeyRGJZLVIGUHEMRA-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.93
Rot. Bonds4

About [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135401115) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135401115
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C20H17FN4O2/c1-11-2-4-13(15(21)8-11)19(27)12-3-5-17(26)14(9-12)16-10-18(25-6-7-25)24-20(22)23-16/h2-5,8-10,26H,6-7H2,1H3,(H2,22,23,24)
InChIKeyRGJZLVIGUHEMRA-UHFFFAOYSA-N
XLogP2.93
TPSA92.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone 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 [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135401115) is [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(N4CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is RGJZLVIGUHEMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-11-2-4-13(15(21)8-11)19(27)12-3-5-17(26)14(9-12)16-10-18(25-6-7-25)24-20(22)23-16/h2-5,8-10,26H,6-7H2,1H3,(H2,22,23,24).
What are the key properties of [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 364.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135401115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).