4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

C23H23FN6O3 — CID 71004494

IUPAC4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2F)nc1N1CCOCC1
InChIInChI=1S/C23H23FN6O3/c1-14-13-26-21(29-22(14)30-8-10-33-11-9-30)18-7-6-17(12-19(18)24)28-23(32)27-16-4-2-15(3-5-16)20(25)31/h2-7,12-13H,8-11H2,1H3,(H2,25,31)(H2,27,28,32)
InChIKeyYKWXWTPKZWEJCM-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.17
Rot. Bonds5

About 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide

4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 71004494) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
PubChem CID71004494
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2F)nc1N1CCOCC1
InChIInChI=1S/C23H23FN6O3/c1-14-13-26-21(29-22(14)30-8-10-33-11-9-30)18-7-6-17(12-19(18)24)28-23(32)27-16-4-2-15(3-5-16)20(25)31/h2-7,12-13H,8-11H2,1H3,(H2,25,31)(H2,27,28,32)
InChIKeyYKWXWTPKZWEJCM-UHFFFAOYSA-N
XLogP3.17
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
CID 159889745
4-[[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-fluorophenyl]carbamoylamino]benzamide
CID 89181968
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
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-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea
CID 71004511
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
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
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
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 71004494) is 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is Cc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2F)nc1N1CCOCC1.
What is the InChIKey of 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
The InChIKey is YKWXWTPKZWEJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-14-13-26-21(29-22(14)30-8-10-33-11-9-30)18-7-6-17(12-19(18)24)28-23(32)27-16-4-2-15(3-5-16)20(25)31/h2-7,12-13H,8-11H2,1H3,(H2,25,31)(H2,27,28,32).
What are the key properties of 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide?
4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 450.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 71004494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).