2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate

C25H25F2N5O4 — CID 144851441

IUPAC2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate
SMILESCNC(=O)OCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C25H25F2N5O4/c1-13-18(21-22(23(28)31-12-30-21)35-7-8-36-25(34)29-2)10-16(26)11-20(13)32-24(33)17-6-5-15(9-19(17)27)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,29,34)(H,32,33)(H2,28,30,31)
InChIKeyYNELWORFQMMNAT-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate

2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate (PubChem CID 144851441) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate
PubChem CID144851441
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate
SMILESCNC(=O)OCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C25H25F2N5O4/c1-13-18(21-22(23(28)31-12-30-21)35-7-8-36-25(34)29-2)10-16(26)11-20(13)32-24(33)17-6-5-15(9-19(17)27)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,29,34)(H,32,33)(H2,28,30,31)
InChIKeyYNELWORFQMMNAT-UHFFFAOYSA-N
XLogP4.18
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 175052808
N-[3-[6-amino-5-[2-(2-fluoroethylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 121352862
N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide
CID 175464311
N-[3-[6-amino-5-[2-[methyl(nitroso)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 176844976
N-[3-[6-amino-5-[2-(propylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;ethane;propane
CID 145083264
2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid
CID 121352846
N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 170108002
N-[3-[6-amino-5-[2-[methyl(2-methylprop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 166148861
N-[3-[6-amino-5-(3-methyliminohex-4-ynoxy)pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 175447654
N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107424
N-[3-[6-amino-5-[2-[2-fluoroethyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 121360757
[2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]azetidin-1-yl] prop-2-enoate
CID 175053939

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate?
The IUPAC name of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate (CID 144851441) is 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate.
What is the SMILES notation for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate?
The canonical SMILES for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate is CNC(=O)OCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate?
The InChIKey is YNELWORFQMMNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-13-18(21-22(23(28)31-12-30-21)35-7-8-36-25(34)29-2)10-16(26)11-20(13)32-24(33)17-6-5-15(9-19(17)27)14-3-4-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,29,34)(H,32,33)(H2,28,30,31).
What are the key properties of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate?
2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate has a molecular weight of 497.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate is sourced from PubChem (CID 144851441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).