N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide

C21H26FN5O2 — CID 170711783

IUPACN-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide
SMILESCCc1ccc(-c2nc(N3CCOCC3)nc(C)c2/N=C(\C)N(C)C=O)c(F)c1
InChIInChI=1S/C21H26FN5O2/c1-5-16-6-7-17(18(22)12-16)20-19(24-15(3)26(4)13-28)14(2)23-21(25-20)27-8-10-29-11-9-27/h6-7,12-13H,5,8-11H2,1-4H3/b24-15+
InChIKeyJJFIXDBNMKDTHO-BUVRLJJBSA-N
MW399.47 g/mol
LogP3.13
Rot. Bonds5

About N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide

N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide (PubChem CID 170711783) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide.

Molecular Properties

Compound NameN-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide
PubChem CID170711783
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide
SMILESCCc1ccc(-c2nc(N3CCOCC3)nc(C)c2/N=C(\C)N(C)C=O)c(F)c1
InChIInChI=1S/C21H26FN5O2/c1-5-16-6-7-17(18(22)12-16)20-19(24-15(3)26(4)13-28)14(2)23-21(25-20)27-8-10-29-11-9-27/h6-7,12-13H,5,8-11H2,1-4H3/b24-15+
InChIKeyJJFIXDBNMKDTHO-BUVRLJJBSA-N
XLogP3.13
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-amino-6-(2,4-difluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]ethanone
CID 170711840
4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-1,4-oxazepane
CID 166122258
N-benzyl-N-cyclopropyl-4-(2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59410501
7-(4-chloro-2-fluorophenyl)-N,N-dimethyl-5-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 168887981
N-(4-ethylphenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324267
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111068321
1-(difluoromethyl)pyrazole;4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166122147
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 157044637
N-[(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)methyl]ethanamine
CID 55113870
4-[4-(5-fluoro-6-methyl-2-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 58507773
4-[4-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidin-2-yl]morpholine
CID 95923309
ethylbenzene;3-fluoro-4-morpholin-4-ylbenzaldehyde;methanol
CID 142383850

Frequently Asked Questions

What is the IUPAC name of N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide?
The IUPAC name of N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide (CID 170711783) is N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide.
What is the SMILES notation for N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide?
The canonical SMILES for N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide is CCc1ccc(-c2nc(N3CCOCC3)nc(C)c2/N=C(\C)N(C)C=O)c(F)c1.
What is the InChIKey of N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide?
The InChIKey is JJFIXDBNMKDTHO-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-5-16-6-7-17(18(22)12-16)20-19(24-15(3)26(4)13-28)14(2)23-21(25-20)27-8-10-29-11-9-27/h6-7,12-13H,5,8-11H2,1-4H3/b24-15+.
What are the key properties of N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide?
N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide has a molecular weight of 399.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[4-(4-ethyl-2-fluorophenyl)-6-methyl-2-morpholin-4-ylpyrimidin-5-yl]-C-methylcarbonimidoyl]-N-methylformamide is sourced from PubChem (CID 170711783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).