N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C21H18F2N4O2 — CID 118107424

IUPACN-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1O
InChIInChI=1S/C21H18F2N4O2/c1-10-15(18-19(28)20(24)26-9-25-18)7-13(22)8-17(10)27-21(29)14-5-4-12(6-16(14)23)11-2-3-11/h4-9,11,28H,2-3H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeySDCBASGMEZRKCR-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.15
Rot. Bonds4

About N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107424) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID118107424
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1O
InChIInChI=1S/C21H18F2N4O2/c1-10-15(18-19(28)20(24)26-9-25-18)7-13(22)8-17(10)27-21(29)14-5-4-12(6-16(14)23)11-2-3-11/h4-9,11,28H,2-3H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeySDCBASGMEZRKCR-UHFFFAOYSA-N
XLogP4.15
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 175052808
2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl N-methylcarbamate
CID 144851441
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
[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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107424) is N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1O.
What is the InChIKey of N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is SDCBASGMEZRKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-10-15(18-19(28)20(24)26-9-25-18)7-13(22)8-17(10)27-21(29)14-5-4-12(6-16(14)23)11-2-3-11/h4-9,11,28H,2-3H2,1H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 396.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-hydroxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).