1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

C22H27N7O4 — CID 59258635

IUPAC1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27N7O4/c23-16-17-2-1-3-18(14-17)24-22(30)26-19-15-20(33-13-6-28-4-9-31-10-5-28)27-21(25-19)29-7-11-32-12-8-29/h1-3,14-15H,4-13H2,(H2,24,25,26,27,30)
InChIKeyDQZCXAUXAZVBIO-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.54
Rot. Bonds7

About 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (PubChem CID 59258635) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
PubChem CID59258635
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C22H27N7O4/c23-16-17-2-1-3-18(14-17)24-22(30)26-19-15-20(33-13-6-28-4-9-31-10-5-28)27-21(25-19)29-7-11-32-12-8-29/h1-3,14-15H,4-13H2,(H2,24,25,26,27,30)
InChIKeyDQZCXAUXAZVBIO-UHFFFAOYSA-N
XLogP1.54
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea with MolForge

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Related Compounds

1-(3-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 11711913
1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 11583059
1-(4-chlorophenyl)-3-[6-(2-morpholin-4-ylethoxy)-2-piperidin-1-ylpyrimidin-4-yl]urea
CID 71193790
N-(3-chlorophenyl)-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 59258759
1-(3-bromophenyl)-3-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
CID 59258726
N-(3-bromophenyl)-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 11620156
1-[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59258756
1-[6-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropoxy]-2-morpholin-4-ylpyrimidin-4-yl]-3-(3-methylphenyl)urea
CID 68517177
N-[3-[methyl(propan-2-yl)amino]phenyl]-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 59258746
N'-(3-methylphenyl)-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carbohydrazide
CID 58808808
N-[3-[2-(methoxyamino)ethenyl]phenyl]-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 91415700
N-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]phenyl]-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 87482089

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (CID 59258635) is 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is N#Cc1cccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The InChIKey is DQZCXAUXAZVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c23-16-17-2-1-3-18(14-17)24-22(30)26-19-15-20(33-13-6-28-4-9-31-10-5-28)27-21(25-19)29-7-11-32-12-8-29/h1-3,14-15H,4-13H2,(H2,24,25,26,27,30).
What are the key properties of 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea has a molecular weight of 453.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 59258635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).