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

C24H21FN4O4 — CID 155677585

IUPAC7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H21FN4O4/c1-31-21-12-15(25)2-4-17(21)19-6-7-26-24(28-19)27-16-3-5-18-20(29-8-10-32-11-9-29)14-23(30)33-22(18)13-16/h2-7,12-14H,8-11H2,1H3,(H,26,27,28)
InChIKeyMDVMDFSKPQUJPQ-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.98
Rot. Bonds5

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

7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677585) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677585
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1
InChIInChI=1S/C24H21FN4O4/c1-31-21-12-15(25)2-4-17(21)19-6-7-26-24(28-19)27-16-3-5-18-20(29-8-10-32-11-9-29)14-23(30)33-22(18)13-16/h2-7,12-14H,8-11H2,1H3,(H,26,27,28)
InChIKeyMDVMDFSKPQUJPQ-UHFFFAOYSA-N
XLogP3.98
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677585) is 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is MDVMDFSKPQUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-31-21-12-15(25)2-4-17(21)19-6-7-26-24(28-19)27-16-3-5-18-20(29-8-10-32-11-9-29)14-23(30)33-22(18)13-16/h2-7,12-14H,8-11H2,1H3,(H,26,27,28).
What are the key properties of 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 448.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).