3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C27H26N4O4 — CID 155677569

IUPAC3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H26N4O4/c1-3-18-6-4-5-7-20(18)22-10-11-28-27(30-22)29-19-8-9-21-23(16-19)35-26(33)24(17(2)32)25(21)31-12-14-34-15-13-31/h4-11,16H,3,12-15H2,1-2H3,(H,28,29,30)
InChIKeyIANVLDASVRSUQO-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.60
Rot. Bonds6

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

3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677569) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677569
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C27H26N4O4/c1-3-18-6-4-5-7-20(18)22-10-11-28-27(30-22)29-19-8-9-21-23(16-19)35-26(33)24(17(2)32)25(21)31-12-14-34-15-13-31/h4-11,16H,3,12-15H2,1-2H3,(H,28,29,30)
InChIKeyIANVLDASVRSUQO-UHFFFAOYSA-N
XLogP4.60
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.60
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-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
3-Acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
CID 155677550
3-Ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677558
3-Acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
CID 155677564
3-Acetyl-7-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677575
3-Acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677577
3-Acetyl-7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-(4-methylpiperazin-1-yl)chromen-2-one
CID 155677579
3-Acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one
CID 155677583
7-[[4-(4-Fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677585
3-Acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677589
3-Acetyl-7-[[4-(2,6-difluorophenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677597

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677569) is 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CCc1ccccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1.
What is the InChIKey of 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is IANVLDASVRSUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-18-6-4-5-7-20(18)22-10-11-28-27(30-22)29-19-8-9-21-23(16-19)35-26(33)24(17(2)32)25(21)31-12-14-34-15-13-31/h4-11,16H,3,12-15H2,1-2H3,(H,28,29,30).
What are the key properties of 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 470.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).