2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide

C23H17ClFN3O4 — CID 171506962

IUPAC2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
SMILESCc1c(Cc2cccc(NC(=O)CCl)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C23H17ClFN3O4/c1-13-16-7-6-15(31-23-26-8-3-9-27-23)11-19(16)32-22(30)17(13)10-14-4-2-5-18(21(14)25)28-20(29)12-24/h2-9,11H,10,12H2,1H3,(H,28,29)
InChIKeyPVNPXHJZRFBMQS-UHFFFAOYSA-N
MW453.86 g/mol
LogP4.59
Rot. Bonds6

About 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide

2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide (PubChem CID 171506962) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
PubChem CID171506962
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
SMILESCc1c(Cc2cccc(NC(=O)CCl)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12
InChIInChI=1S/C23H17ClFN3O4/c1-13-16-7-6-15(31-23-26-8-3-9-27-23)11-19(16)32-22(30)17(13)10-14-4-2-5-18(21(14)25)28-20(29)12-24/h2-9,11H,10,12H2,1H3,(H,28,29)
InChIKeyPVNPXHJZRFBMQS-UHFFFAOYSA-N
XLogP4.59
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87181285
CID 87181285
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
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide
CID 171348648
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide (CID 171506962) is 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide is Cc1c(Cc2cccc(NC(=O)CCl)c2F)c(=O)oc2cc(Oc3ncccn3)ccc12.
What is the InChIKey of 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide?
The InChIKey is PVNPXHJZRFBMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-13-16-7-6-15(31-23-26-8-3-9-27-23)11-19(16)32-22(30)17(13)10-14-4-2-5-18(21(14)25)28-20(29)12-24/h2-9,11H,10,12H2,1H3,(H,28,29).
What are the key properties of 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide?
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide has a molecular weight of 453.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 171506962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).