[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

C32H33N5O4 — CID 91563290

IUPAC[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C32H33N5O4/c1-22(38)40-29-30(36(2)3)34-28(35-31(29)37-19-7-8-20-37)21-23-11-15-25(16-12-23)33-32(39)24-13-17-27(18-14-24)41-26-9-5-4-6-10-26/h4-6,9-18H,7-8,19-21H2,1-3H3,(H,33,39)
InChIKeyOZFPRVFIGTWTFG-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.70
Rot. Bonds9

About [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 91563290) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID91563290
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C32H33N5O4/c1-22(38)40-29-30(36(2)3)34-28(35-31(29)37-19-7-8-20-37)21-23-11-15-25(16-12-23)33-32(39)24-13-17-27(18-14-24)41-26-9-5-4-6-10-26/h4-6,9-18H,7-8,19-21H2,1-3H3,(H,33,39)
InChIKeyOZFPRVFIGTWTFG-UHFFFAOYSA-N
XLogP5.70
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate with MolForge

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Related Compounds

N-(2,6-Diphenylpyrimidin-4-yl)-4-methoxybenzamide
CID 11164926
US10946019, Example 32
CID 140936874
N-(4-Ethylphenyl)-4-{[2-(4-fluorophenyl)pyrimidin-4-YL]oxy}benzamide
CID 53119806
[4-(Dimethylamino)-6-(methoxymethyl)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 90771872
[4-(Dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 151912238
2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158513556
US10946019, Example 31
CID 140936876
N-(4-Ethylphenyl)-4-{[2-(3-fluorophenyl)pyrimidin-4-YL]oxy}benzamide
CID 53119869
N-(4-((4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl)amino)phenyl)-4-(trifluoromethoxy)benzamide
CID 122287591
3-fluoro-4-methoxy-N-(4-((4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 122287611
N-(4-((4-methyl-6-morpholinopyrimidin-2-yl)amino)phenyl)-4-(trifluoromethoxy)benzamide
CID 122288091
3-fluoro-4-methoxy-N-(4-((4-methyl-6-morpholinopyrimidin-2-yl)amino)phenyl)benzamide
CID 122288111

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 91563290) is [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is CC(=O)Oc1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is OZFPRVFIGTWTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-22(38)40-29-30(36(2)3)34-28(35-31(29)37-19-7-8-20-37)21-23-11-15-25(16-12-23)33-32(39)24-13-17-27(18-14-24)41-26-9-5-4-6-10-26/h4-6,9-18H,7-8,19-21H2,1-3H3,(H,33,39).
What are the key properties of [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 551.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 91563290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).