3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C22H17FN4O3 — CID 166904519

IUPAC3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(C3CN3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C22H17FN4O3/c1-12-15-4-3-14(29-22-25-6-2-7-26-22)10-18(15)30-21(28)16(12)9-13-5-8-24-20(19(13)23)17-11-27-17/h2-8,10,17,27H,9,11H2,1H3
InChIKeyXVICNXWJTNBLFZ-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.45
Rot. Bonds5

About 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 166904519) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID166904519
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(C3CN3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C22H17FN4O3/c1-12-15-4-3-14(29-22-25-6-2-7-26-22)10-18(15)30-21(28)16(12)9-13-5-8-24-20(19(13)23)17-11-27-17/h2-8,10,17,27H,9,11H2,1H3
InChIKeyXVICNXWJTNBLFZ-UHFFFAOYSA-N
XLogP3.45
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
CID 87181285
CID 87181285
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746998
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(2,2-difluoropropoxy)-4-methylchromen-2-one
CID 169262578
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
CID 178170919
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 166904519) is 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is Cc1c(Cc2ccnc(C3CN3)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is XVICNXWJTNBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-12-15-4-3-14(29-22-25-6-2-7-26-22)10-18(15)30-21(28)16(12)9-13-5-8-24-20(19(13)23)17-11-27-17/h2-8,10,17,27H,9,11H2,1H3.
What are the key properties of 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 404.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 166904519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).