3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C26H26N4O4 — CID 155677558

IUPAC3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIInChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyOEYCBKIODFYBLX-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.40
Rot. Bonds6

About 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677558) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677558
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIInChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyOEYCBKIODFYBLX-UHFFFAOYSA-N
XLogP4.40
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
3-Acetyl-7-[[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 162515863
7-[[5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
CID 162666482
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739710
(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739870
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
CID 141359112
3-Acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
CID 155677550
3-Acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
CID 155677564

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677558) is 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O.
What is the InChIKey of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is OEYCBKIODFYBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 458.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).