3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one

C25H19F2N5O4 — CID 169269846

IUPAC3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2-c2noc(=O)[nH]2)c2oc(-c3cncnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19F2N5O4/c1-11-6-15(23-16(7-11)21(33)12(2)22(35-23)14-8-28-10-29-9-14)13(3)30-18-5-4-17(26)20(27)19(18)24-31-25(34)36-32-24/h4-10,13,30H,1-3H3,(H,31,32,34)/t13-/m1/s1
InChIKeyWEHBTNKXSZOONL-CYBMUJFWSA-N
MW491.45 g/mol
LogP4.66
Rot. Bonds5

About 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one

3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269846) has the molecular formula C25H19F2N5O4 and a molecular weight of 491.45 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID169269846
Molecular FormulaC25H19F2N5O4
Molecular Weight491.45 g/mol
Exact Mass491.14
IUPAC Name3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2-c2noc(=O)[nH]2)c2oc(-c3cncnc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19F2N5O4/c1-11-6-15(23-16(7-11)21(33)12(2)22(35-23)14-8-28-10-29-9-14)13(3)30-18-5-4-17(26)20(27)19(18)24-31-25(34)36-32-24/h4-10,13,30H,1-3H3,(H,31,32,34)/t13-/m1/s1
InChIKeyWEHBTNKXSZOONL-CYBMUJFWSA-N
XLogP4.66
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269465
3-[6-chloro-3-[1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269797
3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 174170904
3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270762
3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170671076
3-[3-[[(1S)-1-[2-(2-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 170671117
3-[6-chloro-3-[1-[2-(3-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270785
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849
3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 174170741
3-[6-chloro-3-[[(1R)-1-[2-(4-fluoro-2-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270441
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 169269846) is 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Nc2ccc(F)c(F)c2-c2noc(=O)[nH]2)c2oc(-c3cncnc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WEHBTNKXSZOONL-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H19F2N5O4/c1-11-6-15(23-16(7-11)21(33)12(2)22(35-23)14-8-28-10-29-9-14)13(3)30-18-5-4-17(26)20(27)19(18)24-31-25(34)36-32-24/h4-10,13,30H,1-3H3,(H,31,32,34)/t13-/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 491.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).