carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea

C25H26FN5O4 — CID 159889745

IUPACcarbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2F)nc(N2CCOCC2)c1C.O=C=O
InChIInChI=1S/C24H26FN5O2.CO2/c1-3-21-16(2)23(30-11-13-32-14-12-30)29-22(28-21)19-10-9-18(15-20(19)25)27-24(31)26-17-7-5-4-6-8-17;2-1-3/h4-10,15H,3,11-14H2,1-2H3,(H2,26,27,31);
InChIKeyNUPCFGZBCATQST-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.05
Rot. Bonds5

About carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea

carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea (PubChem CID 159889745) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound Namecarbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
PubChem CID159889745
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Namecarbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
SMILESCCc1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2F)nc(N2CCOCC2)c1C.O=C=O
InChIInChI=1S/C24H26FN5O2.CO2/c1-3-21-16(2)23(30-11-13-32-14-12-30)29-22(28-21)19-10-9-18(15-20(19)25)27-24(31)26-17-7-5-4-6-8-17;2-1-3/h4-10,15H,3,11-14H2,1-2H3,(H2,26,27,31);
InChIKeyNUPCFGZBCATQST-UHFFFAOYSA-N
XLogP4.05
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 71004494
ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679236
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89154425
N-[4-[[3-fluoro-4-[7-(5-methylfuran-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67515503
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
CID 68520644
4-[[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-fluorophenyl]carbamoylamino]benzamide
CID 89181968
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 154265658
1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66678975
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 123932852
N-[4-[[4-[7-(5-ethylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide
CID 67514213
1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
CID 66687862

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea?
The IUPAC name of carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea (CID 159889745) is carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea.
What is the SMILES notation for carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea?
The canonical SMILES for carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea is CCc1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2F)nc(N2CCOCC2)c1C.O=C=O.
What is the InChIKey of carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea?
The InChIKey is NUPCFGZBCATQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2.CO2/c1-3-21-16(2)23(30-11-13-32-14-12-30)29-22(28-21)19-10-9-18(15-20(19)25)27-24(31)26-17-7-5-4-6-8-17;2-1-3/h4-10,15H,3,11-14H2,1-2H3,(H2,26,27,31);.
What are the key properties of carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea?
carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea has a molecular weight of 479.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 159889745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).